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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 (1,186)
Phenols (34)
Phenol esters (30)
Tetralins (18)
Thiophenols (15)
Naphthalenes (9)
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1 – 15 of 647 results
1

4-(tert-Butyl)phenyl isocyanate, 97%, Thermo Scientific™

CAS: 1943-67-5 Molecular Formula: C11H13NO Molecular Weight (g/mol): 175.231 MDL Number: MFCD00040718 InChI Key: WUWBDQJTQTVBSQ-UHFFFAOYSA-N Synonym: 4-tert-butylphenyl isocyanate,4-tert-butylphenylisocyanate,benzene, 1-1,1-dimethylethyl-4-isocyanato,4-tert-butylphenyl-isocyanate,4-tert-butyl phenyl isocyanate,1-tert-butyl-4-isocyanato-benzene,benzene,1-1,1-dimethylethyl-4-isocyanato,4-t-butylphenylisocyanate,acmc-209ey5,4-tertbutylphenyl isocyanate PubChem CID: 2735695 IUPAC Name: 1-tert-butyl-4-isocyanatobenzene SMILES: CC(C)(C)C1=CC=C(C=C1)N=C=O

EDGE
PubChem CID 2735695
CAS 1943-67-5
Molecular Weight (g/mol) 175.231
MDL Number MFCD00040718
SMILES CC(C)(C)C1=CC=C(C=C1)N=C=O
Synonym 4-tert-butylphenyl isocyanate,4-tert-butylphenylisocyanate,benzene, 1-1,1-dimethylethyl-4-isocyanato,4-tert-butylphenyl-isocyanate,4-tert-butyl phenyl isocyanate,1-tert-butyl-4-isocyanato-benzene,benzene,1-1,1-dimethylethyl-4-isocyanato,4-t-butylphenylisocyanate,acmc-209ey5,4-tertbutylphenyl isocyanate
IUPAC Name 1-tert-butyl-4-isocyanatobenzene
InChI Key WUWBDQJTQTVBSQ-UHFFFAOYSA-N
Molecular Formula C11H13NO
2

4-bromobenzaldehyde, Thermo Scientific™

CAS: 1122-91-4 Molecular Formula: C7H5BrO Molecular Weight (g/mol): 185.02 InChI Key: ZRYZBQLXDKPBDU-UHFFFAOYSA-N Synonym: p-bromobenzaldehyde,benzaldehyde, 4-bromo,benzaldehyde, p-bromo,4-bromo-benzaldehyde,4-bromo benzaldehyde,4-bromobenzylaldehyde,p-bromo benzaldehyde,unii-4l8vm24f65,4-brombenzaldehyde,4-brombenzaldehyd PubChem CID: 70741 IUPAC Name: 4-bromobenzaldehyde SMILES: C1=CC(=CC=C1C=O)Br

PubChem CID 70741
CAS 1122-91-4
Molecular Weight (g/mol) 185.02
SMILES C1=CC(=CC=C1C=O)Br
Synonym p-bromobenzaldehyde,benzaldehyde, 4-bromo,benzaldehyde, p-bromo,4-bromo-benzaldehyde,4-bromo benzaldehyde,4-bromobenzylaldehyde,p-bromo benzaldehyde,unii-4l8vm24f65,4-brombenzaldehyde,4-brombenzaldehyd
IUPAC Name 4-bromobenzaldehyde
InChI Key ZRYZBQLXDKPBDU-UHFFFAOYSA-N
Molecular Formula C7H5BrO
3

3,5-dibromobenzamide, Thermo Scientific™

CAS: 175205-85-3 Molecular Formula: C7H5Br2NO Molecular Weight (g/mol): 278.931 InChI Key: IOFGMNBDIDEBIQ-UHFFFAOYSA-N Synonym: 3,5-dibromo-benzoic acid amide,acmc-20andi,3,5-dibromo-benzamide,maybridge1_007750,3,5-bis bromanyl benzamide,3,5-dibromobenzamide PubChem CID: 2735937 IUPAC Name: 3,5-dibromobenzamide SMILES: C1=C(C=C(C=C1Br)Br)C(=O)N

PubChem CID 2735937
CAS 175205-85-3
Molecular Weight (g/mol) 278.931
SMILES C1=C(C=C(C=C1Br)Br)C(=O)N
Synonym 3,5-dibromo-benzoic acid amide,acmc-20andi,3,5-dibromo-benzamide,maybridge1_007750,3,5-bis bromanyl benzamide,3,5-dibromobenzamide
IUPAC Name 3,5-dibromobenzamide
InChI Key IOFGMNBDIDEBIQ-UHFFFAOYSA-N
Molecular Formula C7H5Br2NO
4

2-Nitrobenzaldehyde, 97%, Thermo Scientific™

CAS: 552-89-6 Molecular Formula: C7H5NO3 Molecular Weight (g/mol): 151.121 MDL Number: MFCD00007132 InChI Key: CMWKITSNTDAEDT-UHFFFAOYSA-N Synonym: o-nitrobenzaldehyde,benzaldehyde, 2-nitro,nitrobenzaldehyde,benzaldehyde, o-nitro,2-nitro-benzaldehyde,2-formylnitrobenzene,ccris 2322,unii-48b18q9b8e,benzaldehyde, nitro,ortho-nitrobenzaldehyde PubChem CID: 11101 ChEBI: CHEBI:66927 IUPAC Name: 2-nitrobenzaldehyde SMILES: C1=CC=C(C(=C1)C=O)[N+](=O)[O-]

PubChem CID 11101
CAS 552-89-6
Molecular Weight (g/mol) 151.121
ChEBI CHEBI:66927
MDL Number MFCD00007132
SMILES C1=CC=C(C(=C1)C=O)[N+](=O)[O-]
Synonym o-nitrobenzaldehyde,benzaldehyde, 2-nitro,nitrobenzaldehyde,benzaldehyde, o-nitro,2-nitro-benzaldehyde,2-formylnitrobenzene,ccris 2322,unii-48b18q9b8e,benzaldehyde, nitro,ortho-nitrobenzaldehyde
IUPAC Name 2-nitrobenzaldehyde
InChI Key CMWKITSNTDAEDT-UHFFFAOYSA-N
Molecular Formula C7H5NO3
5

isopropyl 2-bromobenzoate, Thermo Scientific™

CAS: 59247-52-8 Molecular Formula: C10H11BrO2 Molecular Weight (g/mol): 243.1 InChI Key: QTCRCHHNKWSPHB-UHFFFAOYSA-N PubChem CID: 603261 IUPAC Name: propan-2-yl 2-bromobenzoate SMILES: CC(C)OC(=O)C1=CC=CC=C1Br

PubChem CID 603261
CAS 59247-52-8
Molecular Weight (g/mol) 243.1
SMILES CC(C)OC(=O)C1=CC=CC=C1Br
IUPAC Name propan-2-yl 2-bromobenzoate
InChI Key QTCRCHHNKWSPHB-UHFFFAOYSA-N
Molecular Formula C10H11BrO2
6

4-phenylbutyl isothiocyanate, Thermo Scientific™

CAS: 61499-10-3 Molecular Formula: C11H13NS Molecular Weight (g/mol): 191.292 MDL Number: MFCD00052335 InChI Key: CCBQOLFAKKAMLD-UHFFFAOYSA-N Synonym: 4-phenylbutyl isothiocyanate,4-phenylbutylisothiocyanate,4-isothiocyanatobutyl benzene,phenylbutyl isothiocyanate,ccris 3148,1-isothiocyanato-4-phenylbutane,4-phenylbutylisolthiocyanate,benzene, 4-isothiocyanatobutyl,4-phenylbutanisothiocyanate,4-isothiocyanatobutyl benzene, 9ci PubChem CID: 124881 IUPAC Name: 4-isothiocyanatobutylbenzene SMILES: C1=CC=C(C=C1)CCCCN=C=S

PubChem CID 124881
CAS 61499-10-3
Molecular Weight (g/mol) 191.292
MDL Number MFCD00052335
SMILES C1=CC=C(C=C1)CCCCN=C=S
Synonym 4-phenylbutyl isothiocyanate,4-phenylbutylisothiocyanate,4-isothiocyanatobutyl benzene,phenylbutyl isothiocyanate,ccris 3148,1-isothiocyanato-4-phenylbutane,4-phenylbutylisolthiocyanate,benzene, 4-isothiocyanatobutyl,4-phenylbutanisothiocyanate,4-isothiocyanatobutyl benzene, 9ci
IUPAC Name 4-isothiocyanatobutylbenzene
InChI Key CCBQOLFAKKAMLD-UHFFFAOYSA-N
Molecular Formula C11H13NS
7

(3-chlorophenyl)methanol, Thermo Scientific™

CAS: 873-63-2 Molecular Formula: C7H7ClO Molecular Weight (g/mol): 142.582 InChI Key: ZSRDNPVYGSFUMD-UHFFFAOYSA-N Synonym: 3-chlorobenzyl alcohol,3-chlorophenyl methanol,m-chlorobenzyl alcohol,benzenemethanol, 3-chloro,3-chlorobenzylalcohol,3-chlorophenyl methan-1-ol,m-chlorobenzylalcohol,3-chlorobenyl alcohol,pubchem3626,acmc-209qjt PubChem CID: 70117 IUPAC Name: (3-chlorophenyl)methanol SMILES: C1=CC(=CC(=C1)Cl)CO

PubChem CID 70117
CAS 873-63-2
Molecular Weight (g/mol) 142.582
SMILES C1=CC(=CC(=C1)Cl)CO
Synonym 3-chlorobenzyl alcohol,3-chlorophenyl methanol,m-chlorobenzyl alcohol,benzenemethanol, 3-chloro,3-chlorobenzylalcohol,3-chlorophenyl methan-1-ol,m-chlorobenzylalcohol,3-chlorobenyl alcohol,pubchem3626,acmc-209qjt
IUPAC Name (3-chlorophenyl)methanol
InChI Key ZSRDNPVYGSFUMD-UHFFFAOYSA-N
Molecular Formula C7H7ClO
8

(3,5-dichlorophenyl)methanol, Thermo Scientific™

CAS: 60211-57-6 Molecular Formula: C7H6Cl2O Molecular Weight (g/mol): 177.024 InChI Key: VSNNLLQKDRCKCB-UHFFFAOYSA-N Synonym: 3,5-dichlorobenzyl alcohol,3,5-dichlorophenyl methanol,benzenemethanol, 3,5-dichloro,3,5-dichlorobenzylalcohol,3,5-dichlorobenzylic alcohol,3,5-dichlorobenzenemethanol,3,5-dicholorbenzylalcohol,3,5-dichlorophenyl methan-1-ol,3, 5-dichlorobenzyl alcohol,pubchem4908 PubChem CID: 43236 IUPAC Name: (3,5-dichlorophenyl)methanol SMILES: C1=C(C=C(C=C1Cl)Cl)CO

PubChem CID 43236
CAS 60211-57-6
Molecular Weight (g/mol) 177.024
SMILES C1=C(C=C(C=C1Cl)Cl)CO
Synonym 3,5-dichlorobenzyl alcohol,3,5-dichlorophenyl methanol,benzenemethanol, 3,5-dichloro,3,5-dichlorobenzylalcohol,3,5-dichlorobenzylic alcohol,3,5-dichlorobenzenemethanol,3,5-dicholorbenzylalcohol,3,5-dichlorophenyl methan-1-ol,3, 5-dichlorobenzyl alcohol,pubchem4908
IUPAC Name (3,5-dichlorophenyl)methanol
InChI Key VSNNLLQKDRCKCB-UHFFFAOYSA-N
Molecular Formula C7H6Cl2O
9

Pentafluorophenyl nicotinate, 97%, Thermo Scientific™

CAS: 848347-44-4 Molecular Formula: C12H4F5NO2 Molecular Weight (g/mol): 289.161 MDL Number: MFCD09064938 InChI Key: AXHLJDBUUFUDCF-UHFFFAOYSA-N Synonym: pentafluorophenyl nicotinate,pentafluorophenyl pyridine-3-carboxylate,2,3,4,5,6-pentakis fluoranyl phenyl pyridine-3-carboxylate,3-pyridinecarboxylic acid 2,3,4,5,6-pentafluorophenyl ester PubChem CID: 23237920 IUPAC Name: (2,3,4,5,6-pentafluorophenyl) pyridine-3-carboxylate SMILES: C1=CC(=CN=C1)C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F

PubChem CID 23237920
CAS 848347-44-4
Molecular Weight (g/mol) 289.161
MDL Number MFCD09064938
SMILES C1=CC(=CN=C1)C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
Synonym pentafluorophenyl nicotinate,pentafluorophenyl pyridine-3-carboxylate,2,3,4,5,6-pentakis fluoranyl phenyl pyridine-3-carboxylate,3-pyridinecarboxylic acid 2,3,4,5,6-pentafluorophenyl ester
IUPAC Name (2,3,4,5,6-pentafluorophenyl) pyridine-3-carboxylate
InChI Key AXHLJDBUUFUDCF-UHFFFAOYSA-N
Molecular Formula C12H4F5NO2
10

4-isopropylphenyl isothiocyanate, Thermo Scientific™

CAS: 89007-45-4 Molecular Formula: C10H11NS Molecular Weight (g/mol): 177.27 MDL Number: MFCD00022060 InChI Key: SNWJJTIJIDXIHL-UHFFFAOYSA-N Synonym: 4-isopropylphenyl isothiocyanate,1-isopropyl-4-isothiocyanatobenzene,4-isopropylphenylisothiocyanate,1-isothiocyanato-4-propan-2-yl benzene,4-methylethyl benzenisothiocyanate,acmc-20amft,4isopropylphenylisothiocyanate,4-iso-propylphenyl isothiocyanate,1-isopropyl-4-isothiocyanato-benzene,1-isopropyl-4-isothiocyanatobenzene # PubChem CID: 145194 IUPAC Name: 1-isothiocyanato-4-propan-2-ylbenzene SMILES: CC(C)C1=CC=C(C=C1)N=C=S

PubChem CID 145194
CAS 89007-45-4
Molecular Weight (g/mol) 177.27
MDL Number MFCD00022060
SMILES CC(C)C1=CC=C(C=C1)N=C=S
Synonym 4-isopropylphenyl isothiocyanate,1-isopropyl-4-isothiocyanatobenzene,4-isopropylphenylisothiocyanate,1-isothiocyanato-4-propan-2-yl benzene,4-methylethyl benzenisothiocyanate,acmc-20amft,4isopropylphenylisothiocyanate,4-iso-propylphenyl isothiocyanate,1-isopropyl-4-isothiocyanato-benzene,1-isopropyl-4-isothiocyanatobenzene #
IUPAC Name 1-isothiocyanato-4-propan-2-ylbenzene
InChI Key SNWJJTIJIDXIHL-UHFFFAOYSA-N
Molecular Formula C10H11NS
11

ethyle3,5-dichlorobenzoate, 97%, Thermo Scientific™

CAS: 91085-56-2 Molecular Formula: C9H8Cl2O2 Molecular Weight (g/mol): 219.06 MDL Number: MFCD00221467 InChI Key: JRLNLVFPSMDPLU-UHFFFAOYSA-N Synonym: ethyl3,5-dichlorobenzoate,3,5-dichlorobenzoic acid ethyl ester,rarechem al bi 0057,5-ethoxycarbonyl-1,3-dichlorobenzene,benzoic acid, 3,5-dichloro-, ethyl ester,pubchem10323,ethyl 3,5-dichloro benzoate,ethyl 3,5-bis chloranyl benzoate,3,5-dichlorobenzoic acid ethyl etster PubChem CID: 2736404 IUPAC Name: ethyl 3,5-dichlorobenzoate SMILES: CCOC(=O)C1=CC(Cl)=CC(Cl)=C1

PubChem CID 2736404
CAS 91085-56-2
Molecular Weight (g/mol) 219.06
MDL Number MFCD00221467
SMILES CCOC(=O)C1=CC(Cl)=CC(Cl)=C1
Synonym ethyl3,5-dichlorobenzoate,3,5-dichlorobenzoic acid ethyl ester,rarechem al bi 0057,5-ethoxycarbonyl-1,3-dichlorobenzene,benzoic acid, 3,5-dichloro-, ethyl ester,pubchem10323,ethyl 3,5-dichloro benzoate,ethyl 3,5-bis chloranyl benzoate,3,5-dichlorobenzoic acid ethyl etster
IUPAC Name ethyl 3,5-dichlorobenzoate
InChI Key JRLNLVFPSMDPLU-UHFFFAOYSA-N
Molecular Formula C9H8Cl2O2
12

2-(Methylthio)benzylamine, 95%, Thermo Scientific™

CAS: 56004-83-2 Molecular Formula: C8H11NS Molecular Weight (g/mol): 153.243 MDL Number: MFCD00831039 InChI Key: YVEJLBIEESKJLG-UHFFFAOYSA-N Synonym: 2-methylthio benzylamine,2-methylsulfanyl phenyl methanamine,2-methylthio phenyl methanamine,1-2-methylsulfanyl phenyl methanamine,2-methylsulfanylphenyl methanamine,2-methylthiobenzylamine,2-methylthio benzyl amine,2-methylthio-benzyl amine,2-methylthiophenyl methylamine PubChem CID: 2736981 IUPAC Name: (2-methylsulfanylphenyl)methanamine SMILES: CSC1=CC=CC=C1CN

PubChem CID 2736981
CAS 56004-83-2
Molecular Weight (g/mol) 153.243
MDL Number MFCD00831039
SMILES CSC1=CC=CC=C1CN
Synonym 2-methylthio benzylamine,2-methylsulfanyl phenyl methanamine,2-methylthio phenyl methanamine,1-2-methylsulfanyl phenyl methanamine,2-methylsulfanylphenyl methanamine,2-methylthiobenzylamine,2-methylthio benzyl amine,2-methylthio-benzyl amine,2-methylthiophenyl methylamine
IUPAC Name (2-methylsulfanylphenyl)methanamine
InChI Key YVEJLBIEESKJLG-UHFFFAOYSA-N
Molecular Formula C8H11NS
13

4-phenoxybenzoyl chloride, 97%, Thermo Scientific™

CAS: 1623-95-6 Molecular Formula: C13H9ClO2 Molecular Weight (g/mol): 232.663 InChI Key: AOOZVQGGMFGGEE-UHFFFAOYSA-N PubChem CID: 74193 IUPAC Name: 4-phenoxybenzoyl chloride SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)Cl

PubChem CID 74193
CAS 1623-95-6
Molecular Weight (g/mol) 232.663
SMILES C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)Cl
IUPAC Name 4-phenoxybenzoyl chloride
InChI Key AOOZVQGGMFGGEE-UHFFFAOYSA-N
Molecular Formula C13H9ClO2
14

1,3,5-trichloro-2-iodobenzene, Thermo Scientific™

CAS: 6324-50-1 Molecular Formula: C6H2Cl3I Molecular Weight (g/mol): 307.336 InChI Key: XXFFSBRDPQFIPO-UHFFFAOYSA-N PubChem CID: 232054 IUPAC Name: 1,3,5-trichloro-2-iodobenzene SMILES: C1=C(C=C(C(=C1Cl)I)Cl)Cl

PubChem CID 232054
CAS 6324-50-1
Molecular Weight (g/mol) 307.336
SMILES C1=C(C=C(C(=C1Cl)I)Cl)Cl
IUPAC Name 1,3,5-trichloro-2-iodobenzene
InChI Key XXFFSBRDPQFIPO-UHFFFAOYSA-N
Molecular Formula C6H2Cl3I
15

2-(Trifluoromethoxy)aniline, 97%, Thermo Scientific™

CAS: 1535-75-7 Molecular Formula: C7H6F3NO Molecular Weight (g/mol): 177.126 MDL Number: MFCD00035959 InChI Key: ZFCOUBUSGHLCDT-UHFFFAOYSA-N Synonym: 2-trifluoromethoxy aniline,benzenamine, 2-trifluoromethoxy,2-trifluoromethoxy-phenylamine,o-trifluoromethoxy aniline,alpha,alpha,alpha-trifluoro-o-anisidine,o-trifluoromethoxyaniline,2-trifluoromethoxy aminobenzene,2-trifluoromethoxy phenylamine,2-trifluoromethoxy phenyl amine PubChem CID: 73754 IUPAC Name: 2-(trifluoromethoxy)aniline SMILES: C1=CC=C(C(=C1)N)OC(F)(F)F

PubChem CID 73754
CAS 1535-75-7
Molecular Weight (g/mol) 177.126
MDL Number MFCD00035959
SMILES C1=CC=C(C(=C1)N)OC(F)(F)F
Synonym 2-trifluoromethoxy aniline,benzenamine, 2-trifluoromethoxy,2-trifluoromethoxy-phenylamine,o-trifluoromethoxy aniline,alpha,alpha,alpha-trifluoro-o-anisidine,o-trifluoromethoxyaniline,2-trifluoromethoxy aminobenzene,2-trifluoromethoxy phenylamine,2-trifluoromethoxy phenyl amine
IUPAC Name 2-(trifluoromethoxy)aniline
InChI Key ZFCOUBUSGHLCDT-UHFFFAOYSA-N
Molecular Formula C7H6F3NO