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Benzenoids

Organic compounds that are derived from or have a benzene group in their molecular structure. Benzene is an aromatic organic molecule composed of 6 carbon atoms and 6 hydrogen atoms that form a ring. Includes derivatives and substituted molecules.
Benzene and substituted derivatives (568)
Phenols (83)
Naphthalenes (17)
Phenol esters (11)
Phenanthrenes and derivatives (7)
Unsubstituted Phenols (4)
Fluorenes (2)
Triphenyl compounds (2)
Indanes (1)
Tetralins (1)
Thiophenols (1)

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1
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alpha-Bromo-p-toluic acid, 97%

CAS: 6232-88-8 Molecular Formula: C8H7BrO2 Molecular Weight (g/mol): 215.05 MDL Number: MFCD00002567 InChI Key: CQQSQBRPAJSTFB-UHFFFAOYSA-N Synonym: 4-bromomethyl benzoic acid,alpha-bromo-p-toluic acid,benzoic acid, 4-bromomethyl,p-bromomethyl benzoic acid,4-carboxybenzyl bromide,4-bromomethyl-benzoic acid,a-bromo-p-toluic acid,p-carboxybenzyl bromide,p-bromomethylbenzoic acid PubChem CID: 22599 IUPAC Name: 4-(bromomethyl)benzoic acid SMILES: C1=CC(=CC=C1CBr)C(=O)O

EDGE
PubChem CID 22599
CAS 6232-88-8
Molecular Weight (g/mol) 215.05
MDL Number MFCD00002567
SMILES C1=CC(=CC=C1CBr)C(=O)O
Synonym 4-bromomethyl benzoic acid,alpha-bromo-p-toluic acid,benzoic acid, 4-bromomethyl,p-bromomethyl benzoic acid,4-carboxybenzyl bromide,4-bromomethyl-benzoic acid,a-bromo-p-toluic acid,p-carboxybenzyl bromide,p-bromomethylbenzoic acid
IUPAC Name 4-(bromomethyl)benzoic acid
InChI Key CQQSQBRPAJSTFB-UHFFFAOYSA-N
Molecular Formula C8H7BrO2
2
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o-Phenylenediacetonitrile, 99+%

CAS: 613-73-0 Molecular Formula: C10H8N2 Molecular Weight (g/mol): 156.19 MDL Number: MFCD00001905 InChI Key: FWPFXBANOKKNBR-UHFFFAOYSA-N Synonym: 1,2-phenylenediacetonitrile,o-phenylenediacetonitrile,1,2-bis cyanomethyl benzene,o-xylylene dicyanide,2-2-cyanomethyl phenyl acetonitrile,o-benzenediacetonitrile,2,2'-1,2-phenylene diacetonitrile,o-bis cyanomethyl benzene,1,2-benzenediacetonitrile,o-benzendiacetonitrile PubChem CID: 69180 IUPAC Name: 2-[2-(cyanomethyl)phenyl]acetonitrile SMILES: N#CCC1=CC=CC=C1CC#N

EDGE
PubChem CID 69180
CAS 613-73-0
Molecular Weight (g/mol) 156.19
MDL Number MFCD00001905
SMILES N#CCC1=CC=CC=C1CC#N
Synonym 1,2-phenylenediacetonitrile,o-phenylenediacetonitrile,1,2-bis cyanomethyl benzene,o-xylylene dicyanide,2-2-cyanomethyl phenyl acetonitrile,o-benzenediacetonitrile,2,2'-1,2-phenylene diacetonitrile,o-bis cyanomethyl benzene,1,2-benzenediacetonitrile,o-benzendiacetonitrile
IUPAC Name 2-[2-(cyanomethyl)phenyl]acetonitrile
InChI Key FWPFXBANOKKNBR-UHFFFAOYSA-N
Molecular Formula C10H8N2
3

3-Bromobenzoyl Chloride 98.0+%, TCI America™

CAS: 1711-09-7 Molecular Formula: C7H4BrClO Molecular Weight (g/mol): 219.462 MDL Number: MFCD00000669 InChI Key: PBOOZQFGWNZNQE-UHFFFAOYSA-N Synonym: m-bromobenzoyl chloride,benzoyl chloride, 3-bromo,3-bromobenzoylchloride,benzoyl chloride, m-bromo,3-bromobenzoic acid chloride,attercop-chm at106527,3-brom-benzoylchlorid,3-bromo-benzoylchlorid,3-bromobenzoic chloride,pubchem13574 PubChem CID: 74377 IUPAC Name: 3-bromobenzoyl chloride SMILES: C1=CC(=CC(=C1)Br)C(=O)Cl

PubChem CID 74377
CAS 1711-09-7
Molecular Weight (g/mol) 219.462
MDL Number MFCD00000669
SMILES C1=CC(=CC(=C1)Br)C(=O)Cl
Synonym m-bromobenzoyl chloride,benzoyl chloride, 3-bromo,3-bromobenzoylchloride,benzoyl chloride, m-bromo,3-bromobenzoic acid chloride,attercop-chm at106527,3-brom-benzoylchlorid,3-bromo-benzoylchlorid,3-bromobenzoic chloride,pubchem13574
IUPAC Name 3-bromobenzoyl chloride
InChI Key PBOOZQFGWNZNQE-UHFFFAOYSA-N
Molecular Formula C7H4BrClO
4

4-Nitrobenzaldehyde 98.0+%, TCI America™

CAS: 555-16-8 Molecular Formula: C7H5NO3 Molecular Weight (g/mol): 151.12 MDL Number: MFCD00007346 InChI Key: BXRFQSNOROATLV-UHFFFAOYSA-N Synonym: p-nitrobenzaldehyde,benzaldehyde, 4-nitro,p-formylnitrobenzene,benzaldehyde, p-nitro,4-nitrobenzaldehydde,4-nitro-benzaldehyde,4-formylnitrobenzene,p-nitro benzaldehyde,4-nitro benzaldehyde,ccris 1675 PubChem CID: 541 ChEBI: CHEBI:66926 IUPAC Name: 4-nitrobenzaldehyde SMILES: [O-][N+](=O)C1=CC=C(C=O)C=C1

PubChem CID 541
CAS 555-16-8
Molecular Weight (g/mol) 151.12
ChEBI CHEBI:66926
MDL Number MFCD00007346
SMILES [O-][N+](=O)C1=CC=C(C=O)C=C1
Synonym p-nitrobenzaldehyde,benzaldehyde, 4-nitro,p-formylnitrobenzene,benzaldehyde, p-nitro,4-nitrobenzaldehydde,4-nitro-benzaldehyde,4-formylnitrobenzene,p-nitro benzaldehyde,4-nitro benzaldehyde,ccris 1675
IUPAC Name 4-nitrobenzaldehyde
InChI Key BXRFQSNOROATLV-UHFFFAOYSA-N
Molecular Formula C7H5NO3
5

2,3-Dimethoxybenzylamine 98.0+%, TCI America™

CAS: 4393-09-3 Molecular Formula: C9H13NO2 Molecular Weight (g/mol): 167.21 MDL Number: MFCD00052392 InChI Key: LVMPWFJVYMXSNY-UHFFFAOYSA-N Synonym: 2,3-dimethoxybenzylamine,2,3-dimethoxyphenyl methanamine,1-2,3-dimethoxyphenyl methanamine,benzenemethanamine, 2,3-dimethoxy,2,3-dimethoxy-benzylamine,2,3-dimethoxy benzylamine,pubchem7399,2,3-dimethoxybenzyl amine,acmc-2097fc PubChem CID: 78106 IUPAC Name: (2,3-dimethoxyphenyl)methanamine SMILES: COC1=CC=CC(=C1OC)CN

PubChem CID 78106
CAS 4393-09-3
Molecular Weight (g/mol) 167.21
MDL Number MFCD00052392
SMILES COC1=CC=CC(=C1OC)CN
Synonym 2,3-dimethoxybenzylamine,2,3-dimethoxyphenyl methanamine,1-2,3-dimethoxyphenyl methanamine,benzenemethanamine, 2,3-dimethoxy,2,3-dimethoxy-benzylamine,2,3-dimethoxy benzylamine,pubchem7399,2,3-dimethoxybenzyl amine,acmc-2097fc
IUPAC Name (2,3-dimethoxyphenyl)methanamine
InChI Key LVMPWFJVYMXSNY-UHFFFAOYSA-N
Molecular Formula C9H13NO2
6

3-Hydroxy-alpha-methylbenzyl Alcohol 98.0+%, TCI America™

CAS: 2415-09-0 Molecular Formula: C8H10O2 Molecular Weight (g/mol): 138.166 MDL Number: MFCD00238621 InChI Key: COJRWHSKVYUZHQ-UHFFFAOYSA-N Synonym: 1-(3-Hydroxyphenyl)ethanol, 3-(1-Hydroxyethyl)phenol PubChem CID: 13542886 IUPAC Name: 3-(1-hydroxyethyl)phenol SMILES: CC(C1=CC(=CC=C1)O)O

PubChem CID 13542886
CAS 2415-09-0
Molecular Weight (g/mol) 138.166
MDL Number MFCD00238621
SMILES CC(C1=CC(=CC=C1)O)O
Synonym 1-(3-Hydroxyphenyl)ethanol, 3-(1-Hydroxyethyl)phenol
IUPAC Name 3-(1-hydroxyethyl)phenol
InChI Key COJRWHSKVYUZHQ-UHFFFAOYSA-N
Molecular Formula C8H10O2
7

2,4-Difluorophenylacetic Acid 98.0+%, TCI America™

CAS: 81228-09-3 Molecular Formula: C8H5F2O2 Molecular Weight (g/mol): 171.12 MDL Number: MFCD00009999 InChI Key: QPKZIGHNRLZBCL-UHFFFAOYSA-M Synonym: 2,4-difluorophenylacetic acid,2-2,4-difluorophenyl acetic acid,benzeneacetic acid, 2,4-difluoro,2,4-difluorophenyl acetic acid,2,4-ddifluorophenylacetic acid,rarechem al bo 0247,2,4-difluoro-phenyl-acetic acid,2,4-difluorobenzeneacetic acid,2,4-difluorophenylaceticacid PubChem CID: 123581 IUPAC Name: 2-(2,4-difluorophenyl)acetate SMILES: [O-]C(=O)CC1=CC=C(F)C=C1F

PubChem CID 123581
CAS 81228-09-3
Molecular Weight (g/mol) 171.12
MDL Number MFCD00009999
SMILES [O-]C(=O)CC1=CC=C(F)C=C1F
Synonym 2,4-difluorophenylacetic acid,2-2,4-difluorophenyl acetic acid,benzeneacetic acid, 2,4-difluoro,2,4-difluorophenyl acetic acid,2,4-ddifluorophenylacetic acid,rarechem al bo 0247,2,4-difluoro-phenyl-acetic acid,2,4-difluorobenzeneacetic acid,2,4-difluorophenylaceticacid
IUPAC Name 2-(2,4-difluorophenyl)acetate
InChI Key QPKZIGHNRLZBCL-UHFFFAOYSA-M
Molecular Formula C8H5F2O2
8

3-Methoxyphenylacetic Acid 98.0+%, TCI America™

CAS: 1798-09-0 Molecular Formula: C9H10O3 Molecular Weight (g/mol): 166.176 MDL Number: MFCD00004334 InChI Key: LEGPZHPSIPPYIO-UHFFFAOYSA-N Synonym: 3-methoxyphenylacetic acid,2-3-methoxyphenyl acetic acid,m-methoxyphenylacetic acid,3-methoxyphenyl acetic acid,3-methoxybenzeneacetic acid,benzeneacetic acid, 3-methoxy,acetic acid, m-methoxyphenyl,unii-25xlo0t6my,3-methoxy-phenyl-acetic acid,25xlo0t6my PubChem CID: 15719 IUPAC Name: 2-(3-methoxyphenyl)acetic acid SMILES: COC1=CC=CC(=C1)CC(=O)O

PubChem CID 15719
CAS 1798-09-0
Molecular Weight (g/mol) 166.176
MDL Number MFCD00004334
SMILES COC1=CC=CC(=C1)CC(=O)O
Synonym 3-methoxyphenylacetic acid,2-3-methoxyphenyl acetic acid,m-methoxyphenylacetic acid,3-methoxyphenyl acetic acid,3-methoxybenzeneacetic acid,benzeneacetic acid, 3-methoxy,acetic acid, m-methoxyphenyl,unii-25xlo0t6my,3-methoxy-phenyl-acetic acid,25xlo0t6my
IUPAC Name 2-(3-methoxyphenyl)acetic acid
InChI Key LEGPZHPSIPPYIO-UHFFFAOYSA-N
Molecular Formula C9H10O3
9

1-Benzyl-3-p-tolyltriazene 98.0+%, TCI America™

CAS: 17683-09-9 Molecular Formula: C14H15N3 Molecular Weight (g/mol): 225.30 MDL Number: MFCD00038226 InChI Key: IWCGEJKKDAJKJE-UHFFFAOYSA-N Synonym: 3-p-Tolyl-1-benzyltriazene PubChem CID: 87234 IUPAC Name: 1-benzyl-3-(4-methylphenyl)triaz-1-ene SMILES: CC1=CC=C(NN=NCC2=CC=CC=C2)C=C1

PubChem CID 87234
CAS 17683-09-9
Molecular Weight (g/mol) 225.30
MDL Number MFCD00038226
SMILES CC1=CC=C(NN=NCC2=CC=CC=C2)C=C1
Synonym 3-p-Tolyl-1-benzyltriazene
IUPAC Name 1-benzyl-3-(4-methylphenyl)triaz-1-ene
InChI Key IWCGEJKKDAJKJE-UHFFFAOYSA-N
Molecular Formula C14H15N3
10

4-Methoxy-3-(trifluoromethyl)benzoic Acid 98.0+%, TCI America™

CAS: 213598-09-5 Molecular Formula: C9H7F3O3 Molecular Weight (g/mol): 220.15 MDL Number: MFCD01091014 InChI Key: VNWUPESTVBTYJM-UHFFFAOYSA-N Synonym: 4-methoxy-3-trifluoromethyl benzoic acid,4-methoxy-3-trifluoromethyl-benzoic acid,acmc-1cr7h,3-trifluoromethyl-4-methoxybenzoic acid,benzoic acid, 4-methoxy-3-trifluoromethyl,4-methyloxy-3-trifluoromethyl benzoic acid PubChem CID: 2775295 IUPAC Name: 4-methoxy-3-(trifluoromethyl)benzoic acid SMILES: COC1=CC=C(C=C1C(F)(F)F)C(O)=O

PubChem CID 2775295
CAS 213598-09-5
Molecular Weight (g/mol) 220.15
MDL Number MFCD01091014
SMILES COC1=CC=C(C=C1C(F)(F)F)C(O)=O
Synonym 4-methoxy-3-trifluoromethyl benzoic acid,4-methoxy-3-trifluoromethyl-benzoic acid,acmc-1cr7h,3-trifluoromethyl-4-methoxybenzoic acid,benzoic acid, 4-methoxy-3-trifluoromethyl,4-methyloxy-3-trifluoromethyl benzoic acid
IUPAC Name 4-methoxy-3-(trifluoromethyl)benzoic acid
InChI Key VNWUPESTVBTYJM-UHFFFAOYSA-N
Molecular Formula C9H7F3O3
11

3-Chloro-p-anisaldehyde 98.0+%, TCI America™

CAS: 4903-09-7 Molecular Formula: C8H7ClO2 Molecular Weight (g/mol): 170.59 InChI Key: WYVGYYIZXPXHAZ-UHFFFAOYSA-N Synonym: 3-chloroanisaldehyde,3-chloro-p-anisaldehyde,benzaldehyde, 3-chloro-4-methoxy,3-chloro-4-methoxybenzenecarbaldehyde,3-chloro-4-methoxy-benzaldehyde,pubchem2638,acmc-1ap2w,3-chloro-4-methoxybenzaldehyde PubChem CID: 78619 IUPAC Name: 3-chloro-4-methoxybenzaldehyde SMILES: COC1=C(C=C(C=C1)C=O)Cl

PubChem CID 78619
CAS 4903-09-7
Molecular Weight (g/mol) 170.59
SMILES COC1=C(C=C(C=C1)C=O)Cl
Synonym 3-chloroanisaldehyde,3-chloro-p-anisaldehyde,benzaldehyde, 3-chloro-4-methoxy,3-chloro-4-methoxybenzenecarbaldehyde,3-chloro-4-methoxy-benzaldehyde,pubchem2638,acmc-1ap2w,3-chloro-4-methoxybenzaldehyde
IUPAC Name 3-chloro-4-methoxybenzaldehyde
InChI Key WYVGYYIZXPXHAZ-UHFFFAOYSA-N
Molecular Formula C8H7ClO2
12

Cinnamoyl Chloride 97.0+%, TCI America™

CAS: 17082-09-6 Molecular Formula: C9H7ClO Molecular Weight (g/mol): 166.60 MDL Number: MFCD00000732 InChI Key: WOGITNXCNOTRLK-VOTSOKGWSA-N Synonym: cinnamoyl chloride,cinnamic acid chloride,cinnamic chloride,trans-3-phenylacryloyl chloride,2-propenoyl chloride, 3-phenyl,cinnamoylchloride,e-cinnamoyl chloride,trans-cinnamoyl chloride,2e-3-phenylprop-2-enoyl chloride,3-phenyl-2-propenoyl chloride PubChem CID: 5354261 IUPAC Name: (2E)-3-phenylprop-2-enoyl chloride SMILES: ClC(=O)\C=C\C1=CC=CC=C1

PubChem CID 5354261
CAS 17082-09-6
Molecular Weight (g/mol) 166.60
MDL Number MFCD00000732
SMILES ClC(=O)\C=C\C1=CC=CC=C1
Synonym cinnamoyl chloride,cinnamic acid chloride,cinnamic chloride,trans-3-phenylacryloyl chloride,2-propenoyl chloride, 3-phenyl,cinnamoylchloride,e-cinnamoyl chloride,trans-cinnamoyl chloride,2e-3-phenylprop-2-enoyl chloride,3-phenyl-2-propenoyl chloride
IUPAC Name (2E)-3-phenylprop-2-enoyl chloride
InChI Key WOGITNXCNOTRLK-VOTSOKGWSA-N
Molecular Formula C9H7ClO
13

3-Fluoro-5-(trifluoromethyl)benzyl Bromide 98.0+%, TCI America™

CAS: 239087-09-3 Molecular Formula: C8H5BrF4 Molecular Weight (g/mol): 257.026 MDL Number: MFCD00061175 InChI Key: LCVWAXYGYMZJER-UHFFFAOYSA-N Synonym: 3-fluoro-5-trifluoromethyl benzyl bromide,1-bromomethyl-3-fluoro-5-trifluoromethyl benzene,3-fluoro-5-trifluoromethylbenzyl bromide,3-fluoro-5-trifluoromethyl benzylbromide,benzene, 1-bromomethyl-3-fluoro-5-trifluoromethyl,acmc-1cdjv,3-trifluoromethyl-5-fluorobenzyl bromide,3-fluoro-5-trifluoromethyl-benzyl bromide,5-bromomethyl-3-fluoro-1-trifluoromethyl benzene PubChem CID: 2737575 IUPAC Name: 1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene SMILES: C1=C(C=C(C=C1C(F)(F)F)F)CBr

PubChem CID 2737575
CAS 239087-09-3
Molecular Weight (g/mol) 257.026
MDL Number MFCD00061175
SMILES C1=C(C=C(C=C1C(F)(F)F)F)CBr
Synonym 3-fluoro-5-trifluoromethyl benzyl bromide,1-bromomethyl-3-fluoro-5-trifluoromethyl benzene,3-fluoro-5-trifluoromethylbenzyl bromide,3-fluoro-5-trifluoromethyl benzylbromide,benzene, 1-bromomethyl-3-fluoro-5-trifluoromethyl,acmc-1cdjv,3-trifluoromethyl-5-fluorobenzyl bromide,3-fluoro-5-trifluoromethyl-benzyl bromide,5-bromomethyl-3-fluoro-1-trifluoromethyl benzene
IUPAC Name 1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene
InChI Key LCVWAXYGYMZJER-UHFFFAOYSA-N
Molecular Formula C8H5BrF4
14

4-(Bromomethyl)-3-fluorobenzonitrile 98.0+%, TCI America™

CAS: 105942-09-4 Molecular Formula: C8H5BrFN Molecular Weight (g/mol): 214.04 MDL Number: MFCD07368341 InChI Key: ZESZAIOGACKOMB-UHFFFAOYSA-N Synonym: 4-bromomethyl-3-fluorobenzonitrile,4-cyano-2-fluorobenzyl bromide,2-fluoro-4-cyanobenzyl bromide,2-fluoro-4-cyanbenzyl bromide,benzonitrile, 4-bromomethyl-3-fluoro,2-fluoro-4-cyanobenzylbromide,3-fluoro-4-bromomethyl benzonitrile,4-bromomethyl-3-fluoro-benzonitrile,4-bromomethyl-3-fluorobenzenecarbonitrile,pubchem4907 PubChem CID: 2783149 IUPAC Name: 4-(bromomethyl)-3-fluorobenzonitrile SMILES: FC1=C(CBr)C=CC(=C1)C#N

PubChem CID 2783149
CAS 105942-09-4
Molecular Weight (g/mol) 214.04
MDL Number MFCD07368341
SMILES FC1=C(CBr)C=CC(=C1)C#N
Synonym 4-bromomethyl-3-fluorobenzonitrile,4-cyano-2-fluorobenzyl bromide,2-fluoro-4-cyanobenzyl bromide,2-fluoro-4-cyanbenzyl bromide,benzonitrile, 4-bromomethyl-3-fluoro,2-fluoro-4-cyanobenzylbromide,3-fluoro-4-bromomethyl benzonitrile,4-bromomethyl-3-fluoro-benzonitrile,4-bromomethyl-3-fluorobenzenecarbonitrile,pubchem4907
IUPAC Name 4-(bromomethyl)-3-fluorobenzonitrile
InChI Key ZESZAIOGACKOMB-UHFFFAOYSA-N
Molecular Formula C8H5BrFN
15
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3-Methoxybenzyl chloride, 98+%

CAS: 824-98-6 Molecular Formula: C8H9ClO Molecular Weight (g/mol): 156.61 MDL Number: MFCD00000907 InChI Key: VGISFWWEOGVMED-UHFFFAOYSA-N Synonym: 3-methoxybenzyl chloride,1-chloromethyl-3-methoxybenzene,m-methoxybenzyl chloride,m-chloromethyl anisole,benzene, 1-chloromethyl-3-methoxy,anisole, m-chloromethyl,3-methoxybenzylchloride,3-chloromethyl anisole,3-methoxy benzyl chloride,benzyl chloride,3-methoxy PubChem CID: 69994 IUPAC Name: 1-(chloromethyl)-3-methoxybenzene SMILES: COC1=CC=CC(CCl)=C1

PubChem CID 69994
CAS 824-98-6
Molecular Weight (g/mol) 156.61
MDL Number MFCD00000907
SMILES COC1=CC=CC(CCl)=C1
Synonym 3-methoxybenzyl chloride,1-chloromethyl-3-methoxybenzene,m-methoxybenzyl chloride,m-chloromethyl anisole,benzene, 1-chloromethyl-3-methoxy,anisole, m-chloromethyl,3-methoxybenzylchloride,3-chloromethyl anisole,3-methoxy benzyl chloride,benzyl chloride,3-methoxy
IUPAC Name 1-(chloromethyl)-3-methoxybenzene
InChI Key VGISFWWEOGVMED-UHFFFAOYSA-N
Molecular Formula C8H9ClO