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Phenylpropanoic acids

Organic compounds consisting of a carboxylic acid with the formula: C9H10O2; also known as hydrocinnamic acid. They are widely used in cosmetics, as food additives, and in the pharmaceutical industry.
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1
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Ibuprofen, 99%, Thermo Scientific Chemicals

CAS: 15687-27-1 Molecular Formula: C13H18O2 Molecular Weight (g/mol): 206.29 MDL Number: MFCD00010393 InChI Key: HEFNNWSXXWATRW-UHFFFAOYNA-N PubChem CID: 3672 ChEBI: CHEBI:5855 IUPAC Name: 2-[4-(2-methylpropyl)phenyl]propanoic acid SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(O)=O

PubChem CID 3672
CAS 15687-27-1
Molecular Weight (g/mol) 206.29
ChEBI CHEBI:5855
MDL Number MFCD00010393
SMILES CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
IUPAC Name 2-[4-(2-methylpropyl)phenyl]propanoic acid
InChI Key HEFNNWSXXWATRW-UHFFFAOYNA-N
Molecular Formula C13H18O2
2

Ibuprofen, USP grade, MP Biomedicals™

CAS: 15687-27-1 Molecular Formula: C13H18O2 Molecular Weight (g/mol): 206.29 MDL Number: MFCD00010393 InChI Key: HEFNNWSXXWATRW-UHFFFAOYNA-N Synonym: ibuprofen,2-4-isobutylphenyl propanoic acid,motrin,brufen,nurofen,advil,dolgit,liptan,nuprin,anflagen PubChem CID: 3672 ChEBI: CHEBI:5855 IUPAC Name: 2-[4-(2-methylpropyl)phenyl]propanoic acid SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(O)=O

PubChem CID 3672
CAS 15687-27-1
Molecular Weight (g/mol) 206.29
ChEBI CHEBI:5855
MDL Number MFCD00010393
SMILES CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
Synonym ibuprofen,2-4-isobutylphenyl propanoic acid,motrin,brufen,nurofen,advil,dolgit,liptan,nuprin,anflagen
IUPAC Name 2-[4-(2-methylpropyl)phenyl]propanoic acid
InChI Key HEFNNWSXXWATRW-UHFFFAOYNA-N
Molecular Formula C13H18O2
3

4-Isobutyl-alpha-methylphenylacetic acid, 99%

CAS: 15687-27-1 Molecular Formula: C13H18O2 Molecular Weight (g/mol): 206.29 MDL Number: MFCD00010393 InChI Key: HEFNNWSXXWATRW-UHFFFAOYNA-N Synonym: ibuprofen,2-4-isobutylphenyl propanoic acid,motrin,brufen,nurofen,advil,dolgit,liptan,nuprin,anflagen PubChem CID: 3672 ChEBI: CHEBI:5855 IUPAC Name: 2-[4-(2-methylpropyl)phenyl]propanoic acid SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(O)=O

PubChem CID 3672
CAS 15687-27-1
Molecular Weight (g/mol) 206.29
ChEBI CHEBI:5855
MDL Number MFCD00010393
SMILES CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
Synonym ibuprofen,2-4-isobutylphenyl propanoic acid,motrin,brufen,nurofen,advil,dolgit,liptan,nuprin,anflagen
IUPAC Name 2-[4-(2-methylpropyl)phenyl]propanoic acid
InChI Key HEFNNWSXXWATRW-UHFFFAOYNA-N
Molecular Formula C13H18O2
4

3-Phenylpropionic Acid 98.0+%, TCI America™

CAS: 501-52-0 Molecular Formula: C9H10O2 Molecular Weight (g/mol): 150.177 MDL Number: MFCD00002771 InChI Key: XMIIGOLPHOKFCH-UHFFFAOYSA-N Synonym: hydrocinnamic acid,3-phenylpropionic acid,benzylacetic acid,benzenepropanoic acid,dihydrocinnamic acid,benzenepropionic acid,phenylpropanoic acid,3-phenyl-propionic acid,phenylpropanoate,beta-phenylpropionic acid PubChem CID: 107 ChEBI: CHEBI:28631 IUPAC Name: 3-phenylpropanoic acid SMILES: C1=CC=C(C=C1)CCC(=O)O

PubChem CID 107
CAS 501-52-0
Molecular Weight (g/mol) 150.177
ChEBI CHEBI:28631
MDL Number MFCD00002771
SMILES C1=CC=C(C=C1)CCC(=O)O
Synonym hydrocinnamic acid,3-phenylpropionic acid,benzylacetic acid,benzenepropanoic acid,dihydrocinnamic acid,benzenepropionic acid,phenylpropanoic acid,3-phenyl-propionic acid,phenylpropanoate,beta-phenylpropionic acid
IUPAC Name 3-phenylpropanoic acid
InChI Key XMIIGOLPHOKFCH-UHFFFAOYSA-N
Molecular Formula C9H10O2
5
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4-(Trifluoromethyl)hydrocinnamic acid, 95%

CAS: 53473-36-2 Molecular Formula: C10H9F3O2 Molecular Weight (g/mol): 218.17 MDL Number: MFCD00674032 InChI Key: OEIUMLSCWINLBB-UHFFFAOYSA-N Synonym: 4-trifluoromethyl hydrocinnamic acid,3-4-trifluoromethyl phenyl propanoic acid,3-4-trifluoromethyl phenyl propionic acid,benzenepropanoic acid, 4-trifluoromethyl,3-4-trifluoromethylphenyl propionic acid,4-trifluoromethyl phenylpropionic acid,p-trifluoromethyl benzylacetic acid,3-4-trifluoromethyl-phenyl-propionic acid PubChem CID: 3588736 IUPAC Name: 3-[4-(trifluoromethyl)phenyl]propanoic acid SMILES: C1=CC(=CC=C1CCC(=O)O)C(F)(F)F

PubChem CID 3588736
CAS 53473-36-2
Molecular Weight (g/mol) 218.17
MDL Number MFCD00674032
SMILES C1=CC(=CC=C1CCC(=O)O)C(F)(F)F
Synonym 4-trifluoromethyl hydrocinnamic acid,3-4-trifluoromethyl phenyl propanoic acid,3-4-trifluoromethyl phenyl propionic acid,benzenepropanoic acid, 4-trifluoromethyl,3-4-trifluoromethylphenyl propionic acid,4-trifluoromethyl phenylpropionic acid,p-trifluoromethyl benzylacetic acid,3-4-trifluoromethyl-phenyl-propionic acid
IUPAC Name 3-[4-(trifluoromethyl)phenyl]propanoic acid
InChI Key OEIUMLSCWINLBB-UHFFFAOYSA-N
Molecular Formula C10H9F3O2
6
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(R)-(+)-3-Hydroxy-3-phenylpropionic acid, 98+%

CAS: 2768-42-5 Molecular Formula: C9H9O3 Molecular Weight (g/mol): 165.17 MDL Number: MFCD00145219 InChI Key: AYOLELPCNDVZKZ-MRVPVSSYSA-M Synonym: 3r-3-hydroxy-3-phenylpropanoic acid,r-3-hydroxy-3-phenylpropanoic acid,r-3-hydroxy-3-phenylpropionic acid,r-+-3-hydroxy-3-phenylpropionic acid,+-3-phenylhydracrylic acid,benzenepropanoic acid, b-hydroxy-, br,r-+-3-hydroxy-3-phenylpropanoic acid,benzenepropanoic acid,,a-hydroxy-,,ar,r-+-3-hydroxy-3-phenyl propionic acid,unii-s2w4lws09c component PubChem CID: 6950815 ChEBI: CHEBI:51059 IUPAC Name: (3R)-3-hydroxy-3-phenylpropanoic acid SMILES: O[C@H](CC([O-])=O)C1=CC=CC=C1

PubChem CID 6950815
CAS 2768-42-5
Molecular Weight (g/mol) 165.17
ChEBI CHEBI:51059
MDL Number MFCD00145219
SMILES O[C@H](CC([O-])=O)C1=CC=CC=C1
Synonym 3r-3-hydroxy-3-phenylpropanoic acid,r-3-hydroxy-3-phenylpropanoic acid,r-3-hydroxy-3-phenylpropionic acid,r-+-3-hydroxy-3-phenylpropionic acid,+-3-phenylhydracrylic acid,benzenepropanoic acid, b-hydroxy-, br,r-+-3-hydroxy-3-phenylpropanoic acid,benzenepropanoic acid,,a-hydroxy-,,ar,r-+-3-hydroxy-3-phenyl propionic acid,unii-s2w4lws09c component
IUPAC Name (3R)-3-hydroxy-3-phenylpropanoic acid
InChI Key AYOLELPCNDVZKZ-MRVPVSSYSA-M
Molecular Formula C9H9O3
7
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3,5-Di-tert-butyl-4-hydroxyphenylpropionic acid, 98%

CAS: 20170-32-5 MDL Number: MFCD00017519 Synonym: 3-3,5-di-tert-butyl-4-hydroxyphenyl propionic acid,3-3,5-di-tert-butyl-4-hydroxyphenyl propanoic acid,fenozan,3,5-di-tert-butyl-4-hydroxyphenylpropionic acid,benzenepropanoic acid, 3,5-bis 1,1-dimethylethyl-4-hydroxy,unii-x6g09g700f,3,5-di-tert-butyl-4-hydroxyhydocinnamic acid,3,5-bis 1,1-dimethylethyl-4-hydroxybenzenepropanoic acid,3-3,5-ditertbutyl-4-hydroxyphenyl propionic acid,3-3,5-bis tert-butyl-4-hydroxyphenyl propanoic acid PubChem CID: 88389 IUPAC Name: 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid

PubChem CID 88389
CAS 20170-32-5
MDL Number MFCD00017519
Synonym 3-3,5-di-tert-butyl-4-hydroxyphenyl propionic acid,3-3,5-di-tert-butyl-4-hydroxyphenyl propanoic acid,fenozan,3,5-di-tert-butyl-4-hydroxyphenylpropionic acid,benzenepropanoic acid, 3,5-bis 1,1-dimethylethyl-4-hydroxy,unii-x6g09g700f,3,5-di-tert-butyl-4-hydroxyhydocinnamic acid,3,5-bis 1,1-dimethylethyl-4-hydroxybenzenepropanoic acid,3-3,5-ditertbutyl-4-hydroxyphenyl propionic acid,3-3,5-bis tert-butyl-4-hydroxyphenyl propanoic acid
IUPAC Name 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
8
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DL-Phenylsuccinic acid, 98+%

CAS: 635-51-8 Molecular Formula: C10H10O4 Molecular Weight (g/mol): 194.19 MDL Number: MFCD00004256 InChI Key: LVFFZQQWIZURIO-UHFFFAOYSA-N Synonym: phenylsuccinic acid,dl-phenylsuccinic acid,2-phenylsuccinic acid,phenyl succinic acid,butanedioic acid, phenyl,succinic acid, phenyl,2-phenylsuccinate,.alpha.-phenylsuccinic acid,phenylsuccinate,butanedioic acid, 2-phenyl PubChem CID: 95459 IUPAC Name: 2-phenylbutanedioic acid SMILES: C1=CC=C(C=C1)C(CC(=O)O)C(=O)O

PubChem CID 95459
CAS 635-51-8
Molecular Weight (g/mol) 194.19
MDL Number MFCD00004256
SMILES C1=CC=C(C=C1)C(CC(=O)O)C(=O)O
Synonym phenylsuccinic acid,dl-phenylsuccinic acid,2-phenylsuccinic acid,phenyl succinic acid,butanedioic acid, phenyl,succinic acid, phenyl,2-phenylsuccinate,.alpha.-phenylsuccinic acid,phenylsuccinate,butanedioic acid, 2-phenyl
IUPAC Name 2-phenylbutanedioic acid
InChI Key LVFFZQQWIZURIO-UHFFFAOYSA-N
Molecular Formula C10H10O4
9
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(S)-3-(Boc-amino)-3-phenylpropionic acid, 95%

CAS: 103365-47-5 Molecular Formula: C14H19NO4 Molecular Weight (g/mol): 265.309 MDL Number: MFCD01860892 InChI Key: JTNQFJPZRTURSI-NSHDSACASA-N Synonym: boc-s-3-amino-3-phenylpropionic acid,s-3-tert-butoxycarbonyl amino-3-phenylpropanoic acid,s-3-n-boc-amino-beta-phenylalanine,s-n-boc-3-amino-3-phenylpropanoic acid,boc-d-beta-phe-oh,boc-d-beta-phenylalanine,s-boc-beta3-phenylalanine,boc-s-phenylalanine,3s-3-tert-butoxycarbonyl amino-3-phenylpropanoic acid,s-3-boc-amino-3-phenylpropionic acid PubChem CID: 2734490 IUPAC Name: (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid SMILES: CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=CC=C1

PubChem CID 2734490
CAS 103365-47-5
Molecular Weight (g/mol) 265.309
MDL Number MFCD01860892
SMILES CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=CC=C1
Synonym boc-s-3-amino-3-phenylpropionic acid,s-3-tert-butoxycarbonyl amino-3-phenylpropanoic acid,s-3-n-boc-amino-beta-phenylalanine,s-n-boc-3-amino-3-phenylpropanoic acid,boc-d-beta-phe-oh,boc-d-beta-phenylalanine,s-boc-beta3-phenylalanine,boc-s-phenylalanine,3s-3-tert-butoxycarbonyl amino-3-phenylpropanoic acid,s-3-boc-amino-3-phenylpropionic acid
IUPAC Name (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
InChI Key JTNQFJPZRTURSI-NSHDSACASA-N
Molecular Formula C14H19NO4
10
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3-(3-Methoxyphenyl)propionic acid, 98+%

CAS: 10516-71-9 Molecular Formula: C10H12O3 Molecular Weight (g/mol): 180.20 MDL Number: MFCD00014027 InChI Key: BJJQJLOZWBZEGA-UHFFFAOYSA-N Synonym: 3-3-methoxyphenyl propionic acid,3-3-methoxyphenyl propanoic acid,3-m-methoxyphenyl propionic acid,3-methoxybenzenepropanoic acid,benzenepropanoic acid, 3-methoxy,3-3-methoxy-phenyl-propionic acid,3-methoxy-benzenepropanoic acid,3-3-methoxyphenyl propanoate,m-methoxyhydrocinnamate,3-methoxydihydrocinnamate PubChem CID: 66336 IUPAC Name: 3-(3-methoxyphenyl)propanoic acid SMILES: COC1=CC=CC(CCC(O)=O)=C1

PubChem CID 66336
CAS 10516-71-9
Molecular Weight (g/mol) 180.20
MDL Number MFCD00014027
SMILES COC1=CC=CC(CCC(O)=O)=C1
Synonym 3-3-methoxyphenyl propionic acid,3-3-methoxyphenyl propanoic acid,3-m-methoxyphenyl propionic acid,3-methoxybenzenepropanoic acid,benzenepropanoic acid, 3-methoxy,3-3-methoxy-phenyl-propionic acid,3-methoxy-benzenepropanoic acid,3-3-methoxyphenyl propanoate,m-methoxyhydrocinnamate,3-methoxydihydrocinnamate
IUPAC Name 3-(3-methoxyphenyl)propanoic acid
InChI Key BJJQJLOZWBZEGA-UHFFFAOYSA-N
Molecular Formula C10H12O3
11
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3-[4-(Methylthio)phenyl]propionic acid, 96%

CAS: 138485-81-1 Molecular Formula: C10H12O2S Molecular Weight (g/mol): 196.264 MDL Number: MFCD03425696 InChI Key: ASTVFRXZLBGVRL-UHFFFAOYSA-N PubChem CID: 3801098 IUPAC Name: 3-(4-methylsulfanylphenyl)propanoic acid SMILES: CSC1=CC=C(C=C1)CCC(=O)O

PubChem CID 3801098
CAS 138485-81-1
Molecular Weight (g/mol) 196.264
MDL Number MFCD03425696
SMILES CSC1=CC=C(C=C1)CCC(=O)O
IUPAC Name 3-(4-methylsulfanylphenyl)propanoic acid
InChI Key ASTVFRXZLBGVRL-UHFFFAOYSA-N
Molecular Formula C10H12O2S
12
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3-(4-Hydroxy-3-methoxyphenyl)propionic acid, 97%

CAS: 1135-23-5 Molecular Formula: C10H12O4 Molecular Weight (g/mol): 196.202 MDL Number: MFCD00016558 InChI Key: BOLQJTPHPSDZHR-UHFFFAOYSA-N Synonym: 3-4-hydroxy-3-methoxyphenyl propanoic acid,3-4-hydroxy-3-methoxyphenyl propionic acid,dihydroferulic acid,hydroferulic acid,dihydroconiferylic acid,unii-o01rnc700m,benzenepropanoic acid, 4-hydroxy-3-methoxy,3-4-hydroxymethyl propionic acid,.beta.-4-hydroxy-3-methoxyphenyl propionic acid,3-4-hydroxy-3-methoxy-phenyl propanoic acid PubChem CID: 14340 ChEBI: CHEBI:86612 IUPAC Name: 3-(4-hydroxy-3-methoxyphenyl)propanoic acid SMILES: COC1=C(C=CC(=C1)CCC(=O)O)O

PubChem CID 14340
CAS 1135-23-5
Molecular Weight (g/mol) 196.202
ChEBI CHEBI:86612
MDL Number MFCD00016558
SMILES COC1=C(C=CC(=C1)CCC(=O)O)O
Synonym 3-4-hydroxy-3-methoxyphenyl propanoic acid,3-4-hydroxy-3-methoxyphenyl propionic acid,dihydroferulic acid,hydroferulic acid,dihydroconiferylic acid,unii-o01rnc700m,benzenepropanoic acid, 4-hydroxy-3-methoxy,3-4-hydroxymethyl propionic acid,.beta.-4-hydroxy-3-methoxyphenyl propionic acid,3-4-hydroxy-3-methoxy-phenyl propanoic acid
IUPAC Name 3-(4-hydroxy-3-methoxyphenyl)propanoic acid
InChI Key BOLQJTPHPSDZHR-UHFFFAOYSA-N
Molecular Formula C10H12O4
13
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3-(2-Chlorophenyl)propionic acid, 98+%

CAS: 1643-28-3 Molecular Formula: C9H9ClO2 Molecular Weight (g/mol): 184.619 MDL Number: MFCD00016547 InChI Key: KZMDFTFGWIVSNQ-UHFFFAOYSA-N Synonym: 3-2-chlorophenyl propionic acid,3-2-chlorophenyl propanoic acid,benzenepropanoic acid, 2-chloro,2-chlorobenzenepropanoic acid,2-chloro-benzenepropanoic acid,zlchem 694,pubchem19768,acmc-209dqy,2-chlorohydrocinnamic acid,ksc494i2t PubChem CID: 95676 IUPAC Name: 3-(2-chlorophenyl)propanoic acid SMILES: C1=CC=C(C(=C1)CCC(=O)O)Cl

PubChem CID 95676
CAS 1643-28-3
Molecular Weight (g/mol) 184.619
MDL Number MFCD00016547
SMILES C1=CC=C(C(=C1)CCC(=O)O)Cl
Synonym 3-2-chlorophenyl propionic acid,3-2-chlorophenyl propanoic acid,benzenepropanoic acid, 2-chloro,2-chlorobenzenepropanoic acid,2-chloro-benzenepropanoic acid,zlchem 694,pubchem19768,acmc-209dqy,2-chlorohydrocinnamic acid,ksc494i2t
IUPAC Name 3-(2-chlorophenyl)propanoic acid
InChI Key KZMDFTFGWIVSNQ-UHFFFAOYSA-N
Molecular Formula C9H9ClO2
14
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(R)-3-(Boc-amino)-3-(4-bromophenyl)propionic acid, 95%

CAS: 261380-20-5 Molecular Formula: C14H18BrNO4 Molecular Weight (g/mol): 344.205 MDL Number: MFCD01320860 InChI Key: ZAMLGGRVTAXBHI-LLVKDONJSA-N Synonym: boc-r-3-amino-3-4-bromo-phenyl-propionic acid,r-3-4-bromophenyl-3-tert-butoxycarbonyl amino propanoic acid,r-boc-4-bromo-beta-phe-oh,boc-4-bromo-l-beta-phenylalanine,boc-beta-r-4-bromophenylalanine,r-n-boc-3-amino-3-4-bromophenyl propanoic acid,boc-r-4-beta-bromophenylalanine,r-3-boc-amino-3-4-bromophenyl propionic acid,boc-r-4-bromo-beta-phenylalanine,r-n-boc-beta-4-bromophenyl-beta-alanine PubChem CID: 7009110 IUPAC Name: (3R)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid SMILES: CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=C(C=C1)Br

PubChem CID 7009110
CAS 261380-20-5
Molecular Weight (g/mol) 344.205
MDL Number MFCD01320860
SMILES CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=C(C=C1)Br
Synonym boc-r-3-amino-3-4-bromo-phenyl-propionic acid,r-3-4-bromophenyl-3-tert-butoxycarbonyl amino propanoic acid,r-boc-4-bromo-beta-phe-oh,boc-4-bromo-l-beta-phenylalanine,boc-beta-r-4-bromophenylalanine,r-n-boc-3-amino-3-4-bromophenyl propanoic acid,boc-r-4-beta-bromophenylalanine,r-3-boc-amino-3-4-bromophenyl propionic acid,boc-r-4-bromo-beta-phenylalanine,r-n-boc-beta-4-bromophenyl-beta-alanine
IUPAC Name (3R)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
InChI Key ZAMLGGRVTAXBHI-LLVKDONJSA-N
Molecular Formula C14H18BrNO4
15
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2-[4-(Bromomethyl)phenyl]propionic acid, 96%

CAS: 111128-12-2 Molecular Formula: C10H11BrO2 Molecular Weight (g/mol): 243.1 MDL Number: MFCD02093445 InChI Key: QQXBRVQJMKBAOZ-UHFFFAOYSA-N Synonym: 2-4-bromomethyl phenyl propanoic acid,2-4-bromomethyl phenyl propionic acid,2-4-bromomethyl phenylpropionic acid,2-4-bromomethyl-phenyl-propionic acid,4-bromomethyl hydratropic acid,2-4-bromomethyl phenyl propanic acid,2-p-bromomethyl phenyl propionic acid,2-4'-bromomethylphenyl propionic acid,2-4-bromomethyl phenylproplonic acid PubChem CID: 2733978 IUPAC Name: 2-[4-(bromomethyl)phenyl]propanoic acid SMILES: CC(C1=CC=C(C=C1)CBr)C(=O)O

PubChem CID 2733978
CAS 111128-12-2
Molecular Weight (g/mol) 243.1
MDL Number MFCD02093445
SMILES CC(C1=CC=C(C=C1)CBr)C(=O)O
Synonym 2-4-bromomethyl phenyl propanoic acid,2-4-bromomethyl phenyl propionic acid,2-4-bromomethyl phenylpropionic acid,2-4-bromomethyl-phenyl-propionic acid,4-bromomethyl hydratropic acid,2-4-bromomethyl phenyl propanic acid,2-p-bromomethyl phenyl propionic acid,2-4'-bromomethylphenyl propionic acid,2-4-bromomethyl phenylproplonic acid
IUPAC Name 2-[4-(bromomethyl)phenyl]propanoic acid
InChI Key QQXBRVQJMKBAOZ-UHFFFAOYSA-N
Molecular Formula C10H11BrO2