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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.
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1 – 15 of 590 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-(5-Methyl-1,3,4-oxadiazol-2-yl)benzylamine, 97%, Thermo Scientific™

CAS: 946409-19-4 Molecular Formula: C10H11N3O Molecular Weight (g/mol): 189.218 MDL Number: MFCD11109325 InChI Key: SBNUQIHHPTZLSV-UHFFFAOYSA-N Synonym: 4-5-methyl-1,3,4-oxadiazol-2-yl benzylamine,4-5-methyl-1,3,4-oxadiazol-2-yl phenyl methanamine,1-4-5-methyl-1,3,4-oxadiazol-2-yl phenyl methanamine,4-5-methyl-1,3,4-oxadiazol-2-yl phenyl methylamine,4-5-methyl-1,3,4-oxadiazol-2-yl-benzenemethanamine PubChem CID: 33589501 IUPAC Name: [4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methanamine SMILES: CC1=NN=C(O1)C2=CC=C(C=C2)CN

PubChem CID 33589501
CAS 946409-19-4
Molecular Weight (g/mol) 189.218
MDL Number MFCD11109325
SMILES CC1=NN=C(O1)C2=CC=C(C=C2)CN
Synonym 4-5-methyl-1,3,4-oxadiazol-2-yl benzylamine,4-5-methyl-1,3,4-oxadiazol-2-yl phenyl methanamine,1-4-5-methyl-1,3,4-oxadiazol-2-yl phenyl methanamine,4-5-methyl-1,3,4-oxadiazol-2-yl phenyl methylamine,4-5-methyl-1,3,4-oxadiazol-2-yl-benzenemethanamine
IUPAC Name [4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methanamine
InChI Key SBNUQIHHPTZLSV-UHFFFAOYSA-N
Molecular Formula C10H11N3O
3

(3-Pyrimidin-2-ylphenyl)methanol, 97%, Thermo Scientific™

CAS: 892502-12-4 Molecular Formula: C11H10N2O Molecular Weight (g/mol): 186.21 MDL Number: MFCD09064977 InChI Key: WMNXGJMCXOLBBV-UHFFFAOYSA-N Synonym: 3-pyrimidin-2-ylphenyl methanol,3-pyrimidin-2-yl phenyl methanol,benzenemethanol,3-2-pyrimidinyl,3-pyrimidin-2-yl-benzyl alcohol,benzenemethanol, 3-2-pyrimidinyl,3-pyrimidin-2-ylphenyl methan-1-ol PubChem CID: 24229565 SMILES: OCC1=CC=CC(=C1)C1=NC=CC=N1

PubChem CID 24229565
CAS 892502-12-4
Molecular Weight (g/mol) 186.21
MDL Number MFCD09064977
SMILES OCC1=CC=CC(=C1)C1=NC=CC=N1
Synonym 3-pyrimidin-2-ylphenyl methanol,3-pyrimidin-2-yl phenyl methanol,benzenemethanol,3-2-pyrimidinyl,3-pyrimidin-2-yl-benzyl alcohol,benzenemethanol, 3-2-pyrimidinyl,3-pyrimidin-2-ylphenyl methan-1-ol
InChI Key WMNXGJMCXOLBBV-UHFFFAOYSA-N
Molecular Formula C11H10N2O
4

4-(Phenoxymethyl)benzoic acid, 97%, Thermo Scientific™

CAS: 31719-76-3 Molecular Formula: C14H11O3 Molecular Weight (g/mol): 227.24 MDL Number: MFCD00623268 InChI Key: GRBUVHSYBRTCIB-UHFFFAOYSA-M Synonym: 4-phenoxymethyl benzoic acid,4-phenoxymethyl benzenecarboxylic acid,4-phenoxymethyl-benzoic acid,phenoxymethylbenzenecarboxylicacid PubChem CID: 737267 IUPAC Name: 4-(phenoxymethyl)benzoic acid SMILES: [O-]C(=O)C1=CC=C(COC2=CC=CC=C2)C=C1

PubChem CID 737267
CAS 31719-76-3
Molecular Weight (g/mol) 227.24
MDL Number MFCD00623268
SMILES [O-]C(=O)C1=CC=C(COC2=CC=CC=C2)C=C1
Synonym 4-phenoxymethyl benzoic acid,4-phenoxymethyl benzenecarboxylic acid,4-phenoxymethyl-benzoic acid,phenoxymethylbenzenecarboxylicacid
IUPAC Name 4-(phenoxymethyl)benzoic acid
InChI Key GRBUVHSYBRTCIB-UHFFFAOYSA-M
Molecular Formula C14H11O3
6

3-[(6-Methylpyrazin-2-yl)oxy]aniline, 97%, Thermo Scientific™

CAS: 915707-61-8 Molecular Formula: C11H11N3O Molecular Weight (g/mol): 201.229 MDL Number: MFCD09702406 InChI Key: ZFDWDKWQAXTCSU-UHFFFAOYSA-N PubChem CID: 24229682 IUPAC Name: 3-(6-methylpyrazin-2-yl)oxyaniline SMILES: CC1=CN=CC(=N1)OC2=CC=CC(=C2)N

PubChem CID 24229682
CAS 915707-61-8
Molecular Weight (g/mol) 201.229
MDL Number MFCD09702406
SMILES CC1=CN=CC(=N1)OC2=CC=CC(=C2)N
IUPAC Name 3-(6-methylpyrazin-2-yl)oxyaniline
InChI Key ZFDWDKWQAXTCSU-UHFFFAOYSA-N
Molecular Formula C11H11N3O
7

N-(4-Chlorobenzyl)-N-methylamine, ≥97%, Thermo Scientific™

CAS: 104-11-0 Molecular Formula: C8H10ClN Molecular Weight (g/mol): 155.625 MDL Number: MFCD00018749 InChI Key: LMBUJNXYGGNSAH-UHFFFAOYSA-N Synonym: 4-chloro-n-methylbenzylamine,n-methyl-4-chlorobenzylamine,1-4-chlorophenyl-n-methylmethanamine,n-4-chlorobenzyl-n-methylamine,4-chloro-benzyl-methyl-amine,4-chlorophenyl methyl methyl amine,4-chlorobenzyl methylamine,benzenemethanamine, 4-chloro-n-methyl,4-chlorobenzylmethylamine,p-chloro-n-methylbenzylamine PubChem CID: 66905 IUPAC Name: 1-(4-chlorophenyl)-N-methylmethanamine SMILES: CNCC1=CC=C(C=C1)Cl

PubChem CID 66905
CAS 104-11-0
Molecular Weight (g/mol) 155.625
MDL Number MFCD00018749
SMILES CNCC1=CC=C(C=C1)Cl
Synonym 4-chloro-n-methylbenzylamine,n-methyl-4-chlorobenzylamine,1-4-chlorophenyl-n-methylmethanamine,n-4-chlorobenzyl-n-methylamine,4-chloro-benzyl-methyl-amine,4-chlorophenyl methyl methyl amine,4-chlorobenzyl methylamine,benzenemethanamine, 4-chloro-n-methyl,4-chlorobenzylmethylamine,p-chloro-n-methylbenzylamine
IUPAC Name 1-(4-chlorophenyl)-N-methylmethanamine
InChI Key LMBUJNXYGGNSAH-UHFFFAOYSA-N
Molecular Formula C8H10ClN
8

{4-[(4-Methylperhydro-1,4-diazepin-1-yl)methyl]phenyl}methanol, 97%, Thermo Scientific™

CAS: 884507-50-0 Molecular Formula: C14H22N2O Molecular Weight (g/mol): 234.343 MDL Number: MFCD09064973 InChI Key: YQUWAYPNHCWYNU-UHFFFAOYSA-N Synonym: 4-4-methylperhydro-1,4-diazepin-1-yl methyl phenyl methanol,4-4-methyl-1,4-diazepan-1-yl methyl phenyl methanol,4-4-methyl-1,4-diazaperhydroepinyl methyl phenyl methan-1-ol,benzenemethanol,4-hexahydro-4-methyl-1h-1,4-diazepin-1-yl methyl PubChem CID: 24229552 IUPAC Name: [4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol SMILES: CN1CCCN(CC1)CC2=CC=C(C=C2)CO

PubChem CID 24229552
CAS 884507-50-0
Molecular Weight (g/mol) 234.343
MDL Number MFCD09064973
SMILES CN1CCCN(CC1)CC2=CC=C(C=C2)CO
Synonym 4-4-methylperhydro-1,4-diazepin-1-yl methyl phenyl methanol,4-4-methyl-1,4-diazepan-1-yl methyl phenyl methanol,4-4-methyl-1,4-diazaperhydroepinyl methyl phenyl methan-1-ol,benzenemethanol,4-hexahydro-4-methyl-1h-1,4-diazepin-1-yl methyl
IUPAC Name [4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol
InChI Key YQUWAYPNHCWYNU-UHFFFAOYSA-N
Molecular Formula C14H22N2O
9

5-(4-Bromophenyl)isoxazole, 97%, Thermo Scientific™

CAS: 7064-31-5 Molecular Formula: C9H6BrNO Molecular Weight (g/mol): 224.057 MDL Number: MFCD02183532 InChI Key: AVMMSHZGFRWLRI-UHFFFAOYSA-N Synonym: 5-4-bromophenyl isoxazole,5-4-bromophenyl-1,2-oxazole,acmc-209ofh PubChem CID: 2735608 IUPAC Name: 5-(4-bromophenyl)-1,2-oxazole SMILES: C1=CC(=CC=C1C2=CC=NO2)Br

PubChem CID 2735608
CAS 7064-31-5
Molecular Weight (g/mol) 224.057
MDL Number MFCD02183532
SMILES C1=CC(=CC=C1C2=CC=NO2)Br
Synonym 5-4-bromophenyl isoxazole,5-4-bromophenyl-1,2-oxazole,acmc-209ofh
IUPAC Name 5-(4-bromophenyl)-1,2-oxazole
InChI Key AVMMSHZGFRWLRI-UHFFFAOYSA-N
Molecular Formula C9H6BrNO
11

N-Methyl-4-(phenoxymethyl)benzylamine, 95%, Thermo Scientific™

CAS: 941716-90-1 Molecular Formula: C15H17NO Molecular Weight (g/mol): 227.31 MDL Number: MFCD09879942 InChI Key: PSMWUOSOWNRPOJ-UHFFFAOYSA-N Synonym: n-methyl-4-phenoxymethyl benzylamine,methyl 4-phenoxymethyl phenyl methyl amine,n-methyl-1-4-phenoxymethyl phenyl methanamine PubChem CID: 24229704 SMILES: CNCC1=CC=C(COC2=CC=CC=C2)C=C1

PubChem CID 24229704
CAS 941716-90-1
Molecular Weight (g/mol) 227.31
MDL Number MFCD09879942
SMILES CNCC1=CC=C(COC2=CC=CC=C2)C=C1
Synonym n-methyl-4-phenoxymethyl benzylamine,methyl 4-phenoxymethyl phenyl methyl amine,n-methyl-1-4-phenoxymethyl phenyl methanamine
InChI Key PSMWUOSOWNRPOJ-UHFFFAOYSA-N
Molecular Formula C15H17NO
12

N1-(4-Amino-2-methylphenyl)acetamide, 90%, Thermo Scientific™

CAS: 56891-59-9 Molecular Formula: C9H12N2O Molecular Weight (g/mol): 164.208 MDL Number: MFCD00276633 InChI Key: GWFPMSIIVJMYRZ-UHFFFAOYSA-N Synonym: n-4-amino-2-methylphenyl acetamide,n1-4-amino-2-methylphenyl acetamide,4'-amino-2'-methylacetanilide,n-4-amino-2-methyl-phenyl-acetamide,4-acetamido-m-toluidine,4-acetylamino-m-toluidine,4-acetamido-3-methylaniline,4-acetamino-3-methylaniline,acetamide, n-4-amino-2-methylphenyl PubChem CID: 314338 IUPAC Name: N-(4-amino-2-methylphenyl)acetamide SMILES: CC1=C(C=CC(=C1)N)NC(=O)C

PubChem CID 314338
CAS 56891-59-9
Molecular Weight (g/mol) 164.208
MDL Number MFCD00276633
SMILES CC1=C(C=CC(=C1)N)NC(=O)C
Synonym n-4-amino-2-methylphenyl acetamide,n1-4-amino-2-methylphenyl acetamide,4'-amino-2'-methylacetanilide,n-4-amino-2-methyl-phenyl-acetamide,4-acetamido-m-toluidine,4-acetylamino-m-toluidine,4-acetamido-3-methylaniline,4-acetamino-3-methylaniline,acetamide, n-4-amino-2-methylphenyl
IUPAC Name N-(4-amino-2-methylphenyl)acetamide
InChI Key GWFPMSIIVJMYRZ-UHFFFAOYSA-N
Molecular Formula C9H12N2O
14

3-[(4-Methylperhydro-1,4-diazepin-1-yl)methyl]benzonitrile, 97%, Thermo Scientific™

CAS: 910036-91-8 Molecular Formula: C14H19N3 Molecular Weight (g/mol): 229.327 MDL Number: MFCD09702379 InChI Key: WCQJGGDNUFLTPA-UHFFFAOYSA-N Synonym: 3-4-methylhomopiperazin-1-yl methyl benzonitrile,3-4-methyl-1,4-diazepan-1-yl methyl benzonitrile,3-4-methylperhydro-1,4-diazepin-1-yl methyl benzonitrile,3-4-methyl-1,4-diazaperhydroepinyl methyl benzenecarbonitrile,benzonitrile,3-hexahydro-4-methyl-1h-1,4-diazepin-1-yl methyl PubChem CID: 24229556 IUPAC Name: 3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile SMILES: CN1CCCN(CC1)CC2=CC=CC(=C2)C#N

PubChem CID 24229556
CAS 910036-91-8
Molecular Weight (g/mol) 229.327
MDL Number MFCD09702379
SMILES CN1CCCN(CC1)CC2=CC=CC(=C2)C#N
Synonym 3-4-methylhomopiperazin-1-yl methyl benzonitrile,3-4-methyl-1,4-diazepan-1-yl methyl benzonitrile,3-4-methylperhydro-1,4-diazepin-1-yl methyl benzonitrile,3-4-methyl-1,4-diazaperhydroepinyl methyl benzenecarbonitrile,benzonitrile,3-hexahydro-4-methyl-1h-1,4-diazepin-1-yl methyl
IUPAC Name 3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
InChI Key WCQJGGDNUFLTPA-UHFFFAOYSA-N
Molecular Formula C14H19N3
15

[3-(1H-Pyrazol-1-yl)phenyl]methanol, ≥90%, Thermo Scientific™

CAS: 864068-80-4 Molecular Formula: C10H10N2O Molecular Weight (g/mol): 174.20 MDL Number: MFCD06740322 InChI Key: VINVOQJANISHSK-UHFFFAOYSA-N Synonym: 3-1h-pyrazol-1-yl phenyl methanol,3-1-pyrazolyl benzyl alcohol,3-pyrazol-1-yl-phenyl-methanol,3-pyrazol-1-yl phenyl methanol,3-pyrazol-1-ylphenyl methanol,3-pyrazolylphenyl methan-1-ol,3-1h-pyrazole-1-yl benzyl alcohol,benzenemethanol, 3-1h-pyrazol-1-yl,benzenemethanol,3-1h-pyrazol-1-yl PubChem CID: 7164580 IUPAC Name: [3-(1H-pyrazol-1-yl)phenyl]methanol SMILES: OCC1=CC(=CC=C1)N1C=CC=N1

PubChem CID 7164580
CAS 864068-80-4
Molecular Weight (g/mol) 174.20
MDL Number MFCD06740322
SMILES OCC1=CC(=CC=C1)N1C=CC=N1
Synonym 3-1h-pyrazol-1-yl phenyl methanol,3-1-pyrazolyl benzyl alcohol,3-pyrazol-1-yl-phenyl-methanol,3-pyrazol-1-yl phenyl methanol,3-pyrazol-1-ylphenyl methanol,3-pyrazolylphenyl methan-1-ol,3-1h-pyrazole-1-yl benzyl alcohol,benzenemethanol, 3-1h-pyrazol-1-yl,benzenemethanol,3-1h-pyrazol-1-yl
IUPAC Name [3-(1H-pyrazol-1-yl)phenyl]methanol
InChI Key VINVOQJANISHSK-UHFFFAOYSA-N
Molecular Formula C10H10N2O