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Benzene and substituted derivatives

Benzene is an aromatic organic molecule composed of six carbon atoms and six hydrogen atoms that form a ring. Includes substituted derivative compounds.
Phenylpropanes (28)
Benzoyl derivatives (23)
Trifluoromethylbenzenes (14)
Phenoxy compounds (13)
Benzoic acid esters (12)
Benzyl Derivatives (11)
Hydroxybenzoic Acid Derivatives (10)
Aminobenzoic acids and derivatives (7)
Bromobenzenes (7)
Fluorobenzenes (7)
Aniline and substituted anilines (6)
Benzophenones (5)
Methoxybenzenes (5)
Styrenes (5)
Aminotoluenes (4)
Benzenesulfonyl compounds (4)
Nitrobenzoic acids and derivatives (4)
Phenylacetamides (4)
Phenylmethylamines (4)
Methoxybenzoic acids and derivatives (3)
Phenylhydrazines (3)
Acetophenones (2)
Benzamides (2)
Sulfanilides (2)
Tosyl compounds (2)
Benzenesulfonamides (1)
Diphenylmethanes (1)
Phenylphosphines and derivatives (1)

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Cumyl hydroperoxide, 80%

CAS: 80-15-9 Molecular Formula: C9H12O2 Molecular Weight (g/mol): 152.19 MDL Number: MFCD00002129 InChI Key: YQHLDYVWEZKEOX-UHFFFAOYSA-N Synonym: cumene hydroperoxide,cumyl hydroperoxide,hydroperoxide, 1-methyl-1-phenylethyl,cumenyl hydroperoxide,alpha,alpha-dimethylbenzyl hydroperoxide,cumolhydroperoxid,7-cumyl hydroperoxide,cumolhydroperoxide,cument hydroperoxide,hydroperoxyde de cumene PubChem CID: 6629 ChEBI: CHEBI:78673 SMILES: CC(C)(OO)C1=CC=CC=C1

EDGE
PubChem CID 6629
CAS 80-15-9
Molecular Weight (g/mol) 152.19
ChEBI CHEBI:78673
MDL Number MFCD00002129
SMILES CC(C)(OO)C1=CC=CC=C1
Synonym cumene hydroperoxide,cumyl hydroperoxide,hydroperoxide, 1-methyl-1-phenylethyl,cumenyl hydroperoxide,alpha,alpha-dimethylbenzyl hydroperoxide,cumolhydroperoxid,7-cumyl hydroperoxide,cumolhydroperoxide,cument hydroperoxide,hydroperoxyde de cumene
InChI Key YQHLDYVWEZKEOX-UHFFFAOYSA-N
Molecular Formula C9H12O2
2

2,4-Dichlorophenoxyacetic Acid 97.0+%, TCI America™

CAS: 94-75-7 Molecular Formula: C8H6Cl2O3 Molecular Weight (g/mol): 221.033 MDL Number: MFCD00004300 InChI Key: OVSKIKFHRZPJSS-UHFFFAOYSA-N Synonym: 2,4-dichlorophenoxyacetic acid,2-2,4-dichlorophenoxy acetic acid,2,4-dichlorophenoxy acetic acid,hedonal,rhodia,agrotect,fernesta,fernimine,netagrone,tributon PubChem CID: 1486 ChEBI: CHEBI:28854 IUPAC Name: 2-(2,4-dichlorophenoxy)acetic acid SMILES: C1=CC(=C(C=C1Cl)Cl)OCC(=O)O

PubChem CID 1486
CAS 94-75-7
Molecular Weight (g/mol) 221.033
ChEBI CHEBI:28854
MDL Number MFCD00004300
SMILES C1=CC(=C(C=C1Cl)Cl)OCC(=O)O
Synonym 2,4-dichlorophenoxyacetic acid,2-2,4-dichlorophenoxy acetic acid,2,4-dichlorophenoxy acetic acid,hedonal,rhodia,agrotect,fernesta,fernimine,netagrone,tributon
IUPAC Name 2-(2,4-dichlorophenoxy)acetic acid
InChI Key OVSKIKFHRZPJSS-UHFFFAOYSA-N
Molecular Formula C8H6Cl2O3
3

4-(4-Bromophenylazo)phenol 98.0+%, TCI America™

CAS: 3035-94-7 Molecular Formula: C12H9BrN2O Molecular Weight (g/mol): 277.121 MDL Number: MFCD00093929 InChI Key: BGGPPMHBCFPATP-UHFFFAOYSA-N Synonym: 4-Bromo-4′C-hydroxyazobenzene PubChem CID: 5492867 IUPAC Name: 4-[(4-bromophenyl)hydrazinylidene]cyclohexa-2,5-dien-1-one SMILES: C1=CC(=O)C=CC1=NNC2=CC=C(C=C2)Br

PubChem CID 5492867
CAS 3035-94-7
Molecular Weight (g/mol) 277.121
MDL Number MFCD00093929
SMILES C1=CC(=O)C=CC1=NNC2=CC=C(C=C2)Br
Synonym 4-Bromo-4′C-hydroxyazobenzene
IUPAC Name 4-[(4-bromophenyl)hydrazinylidene]cyclohexa-2,5-dien-1-one
InChI Key BGGPPMHBCFPATP-UHFFFAOYSA-N
Molecular Formula C12H9BrN2O
4

Butyl 4-Aminobenzoate 99.0+%, TCI America™

CAS: 94-25-7 Molecular Formula: C11H15NO2 Molecular Weight (g/mol): 193.246 MDL Number: MFCD00017112 InChI Key: IUWVALYLNVXWKX-UHFFFAOYSA-N Synonym: butamben,butesin,butylcaine,butyl aminobenzoate,butesine,butoform,planoform,scuroform,scuroforme,butyl keloform PubChem CID: 2482 ChEBI: CHEBI:3231 IUPAC Name: butyl 4-aminobenzoate SMILES: CCCCOC(=O)C1=CC=C(C=C1)N

PubChem CID 2482
CAS 94-25-7
Molecular Weight (g/mol) 193.246
ChEBI CHEBI:3231
MDL Number MFCD00017112
SMILES CCCCOC(=O)C1=CC=C(C=C1)N
Synonym butamben,butesin,butylcaine,butyl aminobenzoate,butesine,butoform,planoform,scuroform,scuroforme,butyl keloform
IUPAC Name butyl 4-aminobenzoate
InChI Key IUWVALYLNVXWKX-UHFFFAOYSA-N
Molecular Formula C11H15NO2
5

Ethyl 4-Aminobenzoate 99.0+%, TCI America™

CAS: 94-09-7 Molecular Formula: C9H11NO2 Molecular Weight (g/mol): 165.19 MDL Number: MFCD00007892 InChI Key: BLFLLBZGZJTVJG-UHFFFAOYSA-N Synonym: benzocaine,ethyl aminobenzoate,ethyl p-aminobenzoate,americaine,anesthesin,anaesthesin,ethoform,norcaine,orthesin,parathesin PubChem CID: 2337 ChEBI: CHEBI:116735 IUPAC Name: ethyl 4-aminobenzoate SMILES: CCOC(=O)C1=CC=C(N)C=C1

PubChem CID 2337
CAS 94-09-7
Molecular Weight (g/mol) 165.19
ChEBI CHEBI:116735
MDL Number MFCD00007892
SMILES CCOC(=O)C1=CC=C(N)C=C1
Synonym benzocaine,ethyl aminobenzoate,ethyl p-aminobenzoate,americaine,anesthesin,anaesthesin,ethoform,norcaine,orthesin,parathesin
IUPAC Name ethyl 4-aminobenzoate
InChI Key BLFLLBZGZJTVJG-UHFFFAOYSA-N
Molecular Formula C9H11NO2
6

4-(4-Heptylphenyl)benzoic Acid 95.0+%, TCI America™

CAS: 58573-94-7 Molecular Formula: C20H24O2 Molecular Weight (g/mol): 296.41 MDL Number: MFCD00143231 InChI Key: XVROSBHWACAQRL-UHFFFAOYSA-N Synonym: 4-Heptylbiphenyl-4′C-carboxylic Acid PubChem CID: 3086355 IUPAC Name: 4-(4-heptylphenyl)benzoic acid SMILES: CCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O

PubChem CID 3086355
CAS 58573-94-7
Molecular Weight (g/mol) 296.41
MDL Number MFCD00143231
SMILES CCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
Synonym 4-Heptylbiphenyl-4′C-carboxylic Acid
IUPAC Name 4-(4-heptylphenyl)benzoic acid
InChI Key XVROSBHWACAQRL-UHFFFAOYSA-N
Molecular Formula C20H24O2
7

2-(Trifluoromethyl)benzoyl Chloride 98.0+%, TCI America™

CAS: 312-94-7 Molecular Formula: C8H4ClF3O Molecular Weight (g/mol): 208.56 MDL Number: MFCD00000667 InChI Key: MXIUWSYTQJLIKE-UHFFFAOYSA-N Synonym: 2-trifluoromethyl benzoyl chloride,o-trifluoromethylbenzoyl chloride,alpha,alpha,alpha-trifluoro-o-toluoyl chloride,2-trifluoromethyl benzoylchloride,unii-d01d0b64eq,otf-boc,2-trifluoromethyl-benzoyl chloride,o-trifluoromethyl benzoyl chloride PubChem CID: 67561 IUPAC Name: 2-(trifluoromethyl)benzoyl chloride SMILES: FC(F)(F)C1=CC=CC=C1C(Cl)=O

PubChem CID 67561
CAS 312-94-7
Molecular Weight (g/mol) 208.56
MDL Number MFCD00000667
SMILES FC(F)(F)C1=CC=CC=C1C(Cl)=O
Synonym 2-trifluoromethyl benzoyl chloride,o-trifluoromethylbenzoyl chloride,alpha,alpha,alpha-trifluoro-o-toluoyl chloride,2-trifluoromethyl benzoylchloride,unii-d01d0b64eq,otf-boc,2-trifluoromethyl-benzoyl chloride,o-trifluoromethyl benzoyl chloride
IUPAC Name 2-(trifluoromethyl)benzoyl chloride
InChI Key MXIUWSYTQJLIKE-UHFFFAOYSA-N
Molecular Formula C8H4ClF3O
8

2-Phenyl-2-propanol 98.0+%, TCI America™

CAS: 617-94-7 Molecular Formula: C9H12O Molecular Weight (g/mol): 136.19 MDL Number: MFCD00004456 InChI Key: BDCFWIDZNLCTMF-UHFFFAOYSA-N Synonym: 2-phenyl-2-propanol,dimethylphenylcarbinol,1-hydroxycumene,dimethylphenylmethanol,alpha-cumyl alcohol,phenyldimethylcarbinol,2-propanol, 2-phenyl,2-phenylisopropanol,alpha,alpha-dimethylbenzyl alcohol,2-phenyl-propan-2-ol PubChem CID: 12053 IUPAC Name: 2-phenylpropan-2-ol SMILES: CC(C)(O)C1=CC=CC=C1

PubChem CID 12053
CAS 617-94-7
Molecular Weight (g/mol) 136.19
MDL Number MFCD00004456
SMILES CC(C)(O)C1=CC=CC=C1
Synonym 2-phenyl-2-propanol,dimethylphenylcarbinol,1-hydroxycumene,dimethylphenylmethanol,alpha-cumyl alcohol,phenyldimethylcarbinol,2-propanol, 2-phenyl,2-phenylisopropanol,alpha,alpha-dimethylbenzyl alcohol,2-phenyl-propan-2-ol
IUPAC Name 2-phenylpropan-2-ol
InChI Key BDCFWIDZNLCTMF-UHFFFAOYSA-N
Molecular Formula C9H12O
9
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Benzocaine, USP, 98-102%, Spectrum™ Chemical
SDP

CAS: 94-09-7 Molecular Formula: C9H11NO2 Molecular Weight (g/mol): 165.19 MDL Number: MFCD00007892 InChI Key: BLFLLBZGZJTVJG-UHFFFAOYSA-N IUPAC Name: ethyl 4-aminobenzoate SMILES: CCOC(=O)C1=CC=C(N)C=C1

CAS 94-09-7
Molecular Weight (g/mol) 165.19
MDL Number MFCD00007892
SMILES CCOC(=O)C1=CC=C(N)C=C1
IUPAC Name ethyl 4-aminobenzoate
InChI Key BLFLLBZGZJTVJG-UHFFFAOYSA-N
Molecular Formula C9H11NO2
10

Milnacipran Hydrochloride 98.0+%, TCI America™

CAS: 101152-94-7 Molecular Formula: C15H23ClN2O Molecular Weight (g/mol): 282.812 MDL Number: MFCD00901293 InChI Key: XNCDYJFPRPDERF-LKNSGBSQSA-N Synonym: dalcipran,ixel,rac-milnacipran hydrochloride,1r,2s-rel-2 aminomethyl-n,n-diethyl-1-phenyl-cyclopropanecarboxamide, monohydrochloride,2s-2-aminomethyl-n,n-diethyl-1-phenylcyclopropane-1-carboxamide hydrochloride PubChem CID: 45039934 IUPAC Name: (2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;hydrochloride SMILES: CCN(CC)C(=O)C1(CC1CN)C2=CC=CC=C2.Cl

PubChem CID 45039934
CAS 101152-94-7
Molecular Weight (g/mol) 282.812
MDL Number MFCD00901293
SMILES CCN(CC)C(=O)C1(CC1CN)C2=CC=CC=C2.Cl
Synonym dalcipran,ixel,rac-milnacipran hydrochloride,1r,2s-rel-2 aminomethyl-n,n-diethyl-1-phenyl-cyclopropanecarboxamide, monohydrochloride,2s-2-aminomethyl-n,n-diethyl-1-phenylcyclopropane-1-carboxamide hydrochloride
IUPAC Name (2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;hydrochloride
InChI Key XNCDYJFPRPDERF-LKNSGBSQSA-N
Molecular Formula C15H23ClN2O
11

Methyl 4-(Bromomethyl)-3-methoxybenzoate 97.0+%, TCI America™

CAS: 70264-94-7 Molecular Formula: C10H11BrO3 Molecular Weight (g/mol): 259.099 MDL Number: MFCD00270115 InChI Key: UXSNXOMMJXTFEG-UHFFFAOYSA-N Synonym: 4-(Bromomethyl)-3-methoxybenzoic Acid Methyl Ester, Methyl 4-(Bromomethyl)-m-anisate, 4-(Bromomethyl)-m-anisic Acid Methyl Ester PubChem CID: 2759828 IUPAC Name: methyl 4-(bromomethyl)-3-methoxybenzoate SMILES: COC1=C(C=CC(=C1)C(=O)OC)CBr

PubChem CID 2759828
CAS 70264-94-7
Molecular Weight (g/mol) 259.099
MDL Number MFCD00270115
SMILES COC1=C(C=CC(=C1)C(=O)OC)CBr
Synonym 4-(Bromomethyl)-3-methoxybenzoic Acid Methyl Ester, Methyl 4-(Bromomethyl)-m-anisate, 4-(Bromomethyl)-m-anisic Acid Methyl Ester
IUPAC Name methyl 4-(bromomethyl)-3-methoxybenzoate
InChI Key UXSNXOMMJXTFEG-UHFFFAOYSA-N
Molecular Formula C10H11BrO3
12

2,4 to Dichlorophenoxyacetic acid, 98.0%, For FTIR analysis, MP Biomedicals™

CAS: 94-75-7 Molecular Formula: C8H6Cl2O3 Molecular Weight (g/mol): 221.033 MDL Number: MFCD00004300 InChI Key: OVSKIKFHRZPJSS-UHFFFAOYSA-N Synonym: 2,4-dichlorophenoxyacetic acid,2-2,4-dichlorophenoxy acetic acid,2,4-dichlorophenoxy acetic acid,hedonal,rhodia,agrotect,fernesta,fernimine,netagrone,tributon PubChem CID: 1486 ChEBI: CHEBI:28854 IUPAC Name: 2-(2,4-dichlorophenoxy)acetic acid SMILES: C1=CC(=C(C=C1Cl)Cl)OCC(=O)O

PubChem CID 1486
CAS 94-75-7
Molecular Weight (g/mol) 221.033
ChEBI CHEBI:28854
MDL Number MFCD00004300
SMILES C1=CC(=C(C=C1Cl)Cl)OCC(=O)O
Synonym 2,4-dichlorophenoxyacetic acid,2-2,4-dichlorophenoxy acetic acid,2,4-dichlorophenoxy acetic acid,hedonal,rhodia,agrotect,fernesta,fernimine,netagrone,tributon
IUPAC Name 2-(2,4-dichlorophenoxy)acetic acid
InChI Key OVSKIKFHRZPJSS-UHFFFAOYSA-N
Molecular Formula C8H6Cl2O3
13
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2-Phenoxyethanol, 94%

CAS: 122-99-6 Molecular Formula: C8H10O2 Molecular Weight (g/mol): 138.166 MDL Number: MFCD00002857 InChI Key: QCDWFXQBSFUVSP-UHFFFAOYSA-N Synonym: phenoxyethanol,ethylene glycol monophenyl ether,phenyl cellosolve,ethanol, 2-phenoxy,phenoxytol,phenoxethol,phenoxetol,ethylene glycol phenyl ether,phenoxyethyl alcohol,1-hydroxy-2-phenoxyethane PubChem CID: 31236 ChEBI: CHEBI:64275 IUPAC Name: 2-phenoxyethanol SMILES: C1=CC=C(C=C1)OCCO

PubChem CID 31236
CAS 122-99-6
Molecular Weight (g/mol) 138.166
ChEBI CHEBI:64275
MDL Number MFCD00002857
SMILES C1=CC=C(C=C1)OCCO
Synonym phenoxyethanol,ethylene glycol monophenyl ether,phenyl cellosolve,ethanol, 2-phenoxy,phenoxytol,phenoxethol,phenoxetol,ethylene glycol phenyl ether,phenoxyethyl alcohol,1-hydroxy-2-phenoxyethane
IUPAC Name 2-phenoxyethanol
InChI Key QCDWFXQBSFUVSP-UHFFFAOYSA-N
Molecular Formula C8H10O2
14

4-Bromoanisole, 98%

CAS: 104-92-7 Molecular Formula: C7H7BrO Molecular Weight (g/mol): 187.04 MDL Number: MFCD00000097 InChI Key: QJPJQTDYNZXKQF-UHFFFAOYSA-N Synonym: 4-bromoanisole,p-bromoanisole,benzene, 1-bromo-4-methoxy,4-methoxybromobenzene,anisyl bromide,p-anisyl bromide,p-bromanisole,p-methoxybromobenzene,p-methoxyphenyl bromide,4-methoxyphenyl bromide PubChem CID: 7730 ChEBI: CHEBI:47257 IUPAC Name: 1-bromo-4-methoxybenzene SMILES: COC1=CC=C(C=C1)Br

PubChem CID 7730
CAS 104-92-7
Molecular Weight (g/mol) 187.04
ChEBI CHEBI:47257
MDL Number MFCD00000097
SMILES COC1=CC=C(C=C1)Br
Synonym 4-bromoanisole,p-bromoanisole,benzene, 1-bromo-4-methoxy,4-methoxybromobenzene,anisyl bromide,p-anisyl bromide,p-bromanisole,p-methoxybromobenzene,p-methoxyphenyl bromide,4-methoxyphenyl bromide
IUPAC Name 1-bromo-4-methoxybenzene
InChI Key QJPJQTDYNZXKQF-UHFFFAOYSA-N
Molecular Formula C7H7BrO
15
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n-Butyl 4-hydroxybenzoate, 99+%

CAS: 94-26-8 Molecular Formula: C11H14O3 Molecular Weight (g/mol): 194.23 MDL Number: MFCD00016478 InChI Key: QFOHBWFCKVYLES-UHFFFAOYSA-N Synonym: butylparaben,butyl paraben,butyl p-hydroxybenzoate,nipabutyl,butoben,butyl chemosept,butyl parasept,butyl tegosept,butyl butex,tegosept butyl PubChem CID: 7184 IUPAC Name: butyl 4-hydroxybenzoate SMILES: CCCCOC(=O)C1=CC=C(C=C1)O

PubChem CID 7184
CAS 94-26-8
Molecular Weight (g/mol) 194.23
MDL Number MFCD00016478
SMILES CCCCOC(=O)C1=CC=C(C=C1)O
Synonym butylparaben,butyl paraben,butyl p-hydroxybenzoate,nipabutyl,butoben,butyl chemosept,butyl parasept,butyl tegosept,butyl butex,tegosept butyl
IUPAC Name butyl 4-hydroxybenzoate
InChI Key QFOHBWFCKVYLES-UHFFFAOYSA-N
Molecular Formula C11H14O3