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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.
Acetophenones (6)
Benzenesulfonamides (5)
Benzenesulfonic acids and derivatives (1)
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1 – 15 of 77 results
1

3,4,6-Tri-O-benzyl-D-glucal, 97%

CAS: 55628-54-1 Molecular Formula: C27H28O4 Molecular Weight (g/mol): 416.517 MDL Number: MFCD00061640 InChI Key: MXYLLYBWXIUMIT-PFBJBMPXSA-N Synonym: 3,4,6-tri-o-benzyl-d-glucal,tri-o-benzyl-d-glucal,2r,3s,4r-3,4-bis benzyloxy-2-benzyloxy methyl-3,4-dihydro-2h-pyran,pubchem10548,1,5-anhydro-3,4,6-tri-o-benzyl-2-deoxy-d-arabinohex-1-enitol,1,5-anhydro-2-deoxy-d-arabino-hex-1-enitol 3,4,6-tribenzyl ether PubChem CID: 11742644 IUPAC Name: (2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran SMILES: C1=CC=C(C=C1)COCC2C(C(C=CO2)OCC3=CC=CC=C3)OCC4=CC=CC=C4

PubChem CID 11742644
CAS 55628-54-1
Molecular Weight (g/mol) 416.517
MDL Number MFCD00061640
SMILES C1=CC=C(C=C1)COCC2C(C(C=CO2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
Synonym 3,4,6-tri-o-benzyl-d-glucal,tri-o-benzyl-d-glucal,2r,3s,4r-3,4-bis benzyloxy-2-benzyloxy methyl-3,4-dihydro-2h-pyran,pubchem10548,1,5-anhydro-3,4,6-tri-o-benzyl-2-deoxy-d-arabinohex-1-enitol,1,5-anhydro-2-deoxy-d-arabino-hex-1-enitol 3,4,6-tribenzyl ether
IUPAC Name (2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
InChI Key MXYLLYBWXIUMIT-PFBJBMPXSA-N
Molecular Formula C27H28O4
2

N-Boc-beta-phenyl-D-phenylalanine, 98%

CAS: 143060-31-5 Molecular Formula: C20H23NO4 Molecular Weight (g/mol): 341.41 MDL Number: MFCD00191187 InChI Key: TYJDOLCFYZSNQC-UHFFFAOYNA-N Synonym: boc-d-3,3-diphenylalanine,boc-d-ala 3,3-diphenyl-oh,r-2-tert-butoxycarbonyl amino-3,3-diphenylpropanoic acid,boc-3,3-diphenyl-d-alanine,r-n-boc-2-amino-3,3-diphenylpropionic acid,n-boc-beta-phenyl-d-phenylalanine,n-tert-butoxycarbonyl-beta-phenyl-d-phenylalanine,2r-2-tert-butoxycarbonyl amino-3,3-diphenylpropanoic acid,n-tert-butoxycarbonyl-3-phenyl-l-phenylalanine,n-boc-b-phenyl-d-phenylalanine PubChem CID: 7019136 SMILES: CC(C)(C)OC(=O)NC(C(C1=CC=CC=C1)C1=CC=CC=C1)C(O)=O

PubChem CID 7019136
CAS 143060-31-5
Molecular Weight (g/mol) 341.41
MDL Number MFCD00191187
SMILES CC(C)(C)OC(=O)NC(C(C1=CC=CC=C1)C1=CC=CC=C1)C(O)=O
Synonym boc-d-3,3-diphenylalanine,boc-d-ala 3,3-diphenyl-oh,r-2-tert-butoxycarbonyl amino-3,3-diphenylpropanoic acid,boc-3,3-diphenyl-d-alanine,r-n-boc-2-amino-3,3-diphenylpropionic acid,n-boc-beta-phenyl-d-phenylalanine,n-tert-butoxycarbonyl-beta-phenyl-d-phenylalanine,2r-2-tert-butoxycarbonyl amino-3,3-diphenylpropanoic acid,n-tert-butoxycarbonyl-3-phenyl-l-phenylalanine,n-boc-b-phenyl-d-phenylalanine
InChI Key TYJDOLCFYZSNQC-UHFFFAOYNA-N
Molecular Formula C20H23NO4
3

N-BOC-O-Benzyl-D-serine, 98%

CAS: 47173-80-8 Molecular Formula: C15H20NO5 Molecular Weight (g/mol): 294.33 MDL Number: MFCD00038248 InChI Key: DMBKPDOAQVGTST-GFCCVEGCSA-M Synonym: n-boc-o-benzyl-d-serine,boc-d-ser bzl-oh,boc-o-benzyl-d-serine,o-benzyl-n-tert-butoxycarbonyl-d-serine,d-serine, n-1,1-dimethylethoxy carbonyl-o-phenylmethyl,2r-3-benzyloxy-2-tert-butoxycarbonyl amino propanoic acid,2r-3-benzyl-oxy-2-tert-butoxy carbonyl amino propanoic acid,pubchem12444,pubchem14944,boc-d-ser obn-oh PubChem CID: 2733693 SMILES: CC(C)(C)OC(=O)N[C@H](COCC1=CC=CC=C1)C([O-])=O

PubChem CID 2733693
CAS 47173-80-8
Molecular Weight (g/mol) 294.33
MDL Number MFCD00038248
SMILES CC(C)(C)OC(=O)N[C@H](COCC1=CC=CC=C1)C([O-])=O
Synonym n-boc-o-benzyl-d-serine,boc-d-ser bzl-oh,boc-o-benzyl-d-serine,o-benzyl-n-tert-butoxycarbonyl-d-serine,d-serine, n-1,1-dimethylethoxy carbonyl-o-phenylmethyl,2r-3-benzyloxy-2-tert-butoxycarbonyl amino propanoic acid,2r-3-benzyl-oxy-2-tert-butoxy carbonyl amino propanoic acid,pubchem12444,pubchem14944,boc-d-ser obn-oh
InChI Key DMBKPDOAQVGTST-GFCCVEGCSA-M
Molecular Formula C15H20NO5
4
Promotions Available

Thermo Scientific Chemicals 1,2:3,4-Di-O-isopropylidene-D-galactopyranose, 97%

CAS: 4064-06-6 Molecular Formula: C12H20O6 Molecular Weight (g/mol): 260.28 MDL Number: MFCD00063225 InChI Key: POORJMIIHXHXAV-UHFFFAOYNA-N

CAS 4064-06-6
Molecular Weight (g/mol) 260.28
MDL Number MFCD00063225
InChI Key POORJMIIHXHXAV-UHFFFAOYNA-N
Molecular Formula C12H20O6
5

4-O-Benzyl-D-glucal, 97%, Thermo Scientific Chemicals

CAS: 58871-11-7 Molecular Formula: C13H16O4 Molecular Weight (g/mol): 236.27 MDL Number: MFCD01863610 InChI Key: OIWQZGBSQDJVJN-UPJWGTAASA-N Synonym: 4-o-benzyl-d-glucal,2r,3s,4r-3-benzyloxy-2-hydroxymethyl-3,4-dihydro-2h-pyran-4-ol,4-o-benzyl-d-glucal,,1,2-dideoxy-4-o-benzyl-d-arabino-1-hexenopyranose,2r,3s,4r-2-hydroxymethyl-3-phenylmethoxy-3,4-dihydro-2h,2r,3s,4r-2-hydroxymethyl-3-phenylmethoxy-3,4-dihydro-2h-pyran-4-ol,5s,4r,6r-6-hydroxymethyl-5-phenylmethoxy-4h-5,6-dihydropyran-4-ol PubChem CID: 2734727 IUPAC Name: (2R,3S,4R)-2-(hydroxymethyl)-3-phenylmethoxy-3,4-dihydro-2H-pyran-4-ol SMILES: OC[C@H]1OC=C[C@@H](O)[C@@H]1OCC1=CC=CC=C1

PubChem CID 2734727
CAS 58871-11-7
Molecular Weight (g/mol) 236.27
MDL Number MFCD01863610
SMILES OC[C@H]1OC=C[C@@H](O)[C@@H]1OCC1=CC=CC=C1
Synonym 4-o-benzyl-d-glucal,2r,3s,4r-3-benzyloxy-2-hydroxymethyl-3,4-dihydro-2h-pyran-4-ol,4-o-benzyl-d-glucal,,1,2-dideoxy-4-o-benzyl-d-arabino-1-hexenopyranose,2r,3s,4r-2-hydroxymethyl-3-phenylmethoxy-3,4-dihydro-2h,2r,3s,4r-2-hydroxymethyl-3-phenylmethoxy-3,4-dihydro-2h-pyran-4-ol,5s,4r,6r-6-hydroxymethyl-5-phenylmethoxy-4h-5,6-dihydropyran-4-ol
IUPAC Name (2R,3S,4R)-2-(hydroxymethyl)-3-phenylmethoxy-3,4-dihydro-2H-pyran-4-ol
InChI Key OIWQZGBSQDJVJN-UPJWGTAASA-N
Molecular Formula C13H16O4
6

Dimethyl terephthalate-2,3,5,6-d4, 98 atom % D, Thermo Scientific Chemicals

CAS: 74079-01-9 Molecular Formula: C10H10O4 Molecular Weight (g/mol): 198.21 MDL Number: MFCD00182544 InChI Key: WOZVHXUHUFLZGK-LNFUJOGGSA-N Synonym: dimethyl terephthalate-2,3,5,6-d4,1,4-benzenedicarboxylic acid-d4 dimethyl ester,dimethyl p-phthalate-d4,dmt-d4,dimethyl terephthalate-d4,dimethyl p-benzenedicarboxylate-d4,dimethyl terephthalate-d4 ring-d4,methyl 4-carbomethoxy benzoate-d4,terephthalic acid-d4 dimethyl ester,dimethyl 1,4-benzenedicarboxylate-d4 PubChem CID: 12241382 IUPAC Name: dimethyl 2,3,5,6-tetradeuteriobenzene-1,4-dicarboxylate SMILES: COC(=O)C1=CC=C(C=C1)C(=O)OC

PubChem CID 12241382
CAS 74079-01-9
Molecular Weight (g/mol) 198.21
MDL Number MFCD00182544
SMILES COC(=O)C1=CC=C(C=C1)C(=O)OC
Synonym dimethyl terephthalate-2,3,5,6-d4,1,4-benzenedicarboxylic acid-d4 dimethyl ester,dimethyl p-phthalate-d4,dmt-d4,dimethyl terephthalate-d4,dimethyl p-benzenedicarboxylate-d4,dimethyl terephthalate-d4 ring-d4,methyl 4-carbomethoxy benzoate-d4,terephthalic acid-d4 dimethyl ester,dimethyl 1,4-benzenedicarboxylate-d4
IUPAC Name dimethyl 2,3,5,6-tetradeuteriobenzene-1,4-dicarboxylate
InChI Key WOZVHXUHUFLZGK-LNFUJOGGSA-N
Molecular Formula C10H10O4
7

D 13223 (Flupirtine Metabolite), TRC

CAS: 95777-69-8 Molecular Formula: C14H16ClFN4O Molecular Weight (g/mol): 310.75 Synonym: D 13223,Flupirtine Metabolite IUPAC Name: N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]acetamide;hydrochloride SMILES: Cl.CC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N

CAS 95777-69-8
Molecular Weight (g/mol) 310.75
SMILES Cl.CC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
Synonym D 13223,Flupirtine Metabolite
IUPAC Name N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]acetamide;hydrochloride
Molecular Formula C14H16ClFN4O
8

D 517 Hydrochloride (Verapamil Impurity), TRC

CAS: 1794-55-4 Molecular Formula: C26 H36 N2 O4 . Cl H Molecular Weight (g/mol): 477.04 Synonym: (2RS)-2-(3,4-Dimethoxyphenyl)-2-[2-[[2-(3,4-dimethoxy-phenyl)ethyl](methyl)amino]ethyl]-3-methyl-butanenitrile Hydrochloride,Verapamil Hydrochloride Imp. I (EP) as Hydrochloride IUPAC Name: 2-(3,4-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-methylbutanenitrile;hydrochloride SMILES: Cl.COc1ccc(CCN(C)CCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC

CAS 1794-55-4
Molecular Weight (g/mol) 477.04
SMILES Cl.COc1ccc(CCN(C)CCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Synonym (2RS)-2-(3,4-Dimethoxyphenyl)-2-[2-[[2-(3,4-dimethoxy-phenyl)ethyl](methyl)amino]ethyl]-3-methyl-butanenitrile Hydrochloride,Verapamil Hydrochloride Imp. I (EP) as Hydrochloride
IUPAC Name 2-(3,4-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-methylbutanenitrile;hydrochloride
Molecular Formula C26 H36 N2 O4 . Cl H
9

5-O-Benzyl-D-ribose, TRC

CAS: 72369-89-2 Molecular Formula: C12 H16 O5 Molecular Weight (g/mol): 240.25 IUPAC Name: (2R,3R,4R)-2,3,4-trihydroxy-5-phenylmethoxypentanal SMILES: O[C@H](COCc1ccccc1)[C@@H](O)[C@@H](O)C=O

CAS 72369-89-2
Molecular Weight (g/mol) 240.25
SMILES O[C@H](COCc1ccccc1)[C@@H](O)[C@@H](O)C=O
IUPAC Name (2R,3R,4R)-2,3,4-trihydroxy-5-phenylmethoxypentanal
Molecular Formula C12 H16 O5
10

(S)-Ketoprofen Acyl-(beta)-D-glucuronide, TRC

CAS: 140148-26-1 Molecular Formula: C22H22O9 Molecular Weight (g/mol): 430.4 Synonym: 1-[(αS)-3-Benzoyl-α-methylbenzeneacetate]-β-D-glucopyranuronic αcid,(S)-Ketoprofen Glucuronide; SMILES: C[C@@H](C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

CAS 140148-26-1
Molecular Weight (g/mol) 430.4
SMILES C[C@@H](C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
Synonym 1-[(αS)-3-Benzoyl-α-methylbenzeneacetate]-β-D-glucopyranuronic αcid,(S)-Ketoprofen Glucuronide;
Molecular Formula C22H22O9
11

2,3,4,6-Tetra-O-benzyl-D-galactopyranose, TRC

CAS: 53081-25-7 Molecular Formula: C34 H36 O6 Molecular Weight (g/mol): 540.65 IUPAC Name: (3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol SMILES: OC1O[C@H](COCc2ccccc2)[C@H](OCc3ccccc3)[C@H](OCc4ccccc4)[C@H]1OCc5ccccc5

CAS 53081-25-7
Molecular Weight (g/mol) 540.65
SMILES OC1O[C@H](COCc2ccccc2)[C@H](OCc3ccccc3)[C@H](OCc4ccccc4)[C@H]1OCc5ccccc5
IUPAC Name (3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
Molecular Formula C34 H36 O6
12

rac Ketoprofen Acyl-Beta-D-glucuronide, TRC

CAS: 76690-94-3 Molecular Formula: C22 H22 O9 Molecular Weight (g/mol): 430.4 IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid SMILES: CC(C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)c2cccc(c2)C(=O)c3ccccc3

CAS 76690-94-3
Molecular Weight (g/mol) 430.4
SMILES CC(C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)c2cccc(c2)C(=O)c3ccccc3
IUPAC Name (2S,3S,4S,5R,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular Formula C22 H22 O9
13

rac Benzyl Phenylephrine(Phenylephrine Impurity D), TRC

CAS: 1159977-09-9 Molecular Formula: C16H19NO2 Molecular Weight (g/mol): 257.33 Synonym: Phenylephrine Impurity D,3-Hydroxy-α-[[methyl(phenylmethyl)amino]methyl]benzenemethanol; IUPAC Name: 3-[2-[benzyl(methyl)amino]-1-hydroxy-ethyl]phenol SMILES: CN(CC(O)c1cccc(O)c1)Cc2ccccc2

CAS 1159977-09-9
Molecular Weight (g/mol) 257.33
SMILES CN(CC(O)c1cccc(O)c1)Cc2ccccc2
Synonym Phenylephrine Impurity D,3-Hydroxy-α-[[methyl(phenylmethyl)amino]methyl]benzenemethanol;
IUPAC Name 3-[2-[benzyl(methyl)amino]-1-hydroxy-ethyl]phenol
Molecular Formula C16H19NO2
14

Chloramphenicol 3-O-Beta-D-Glucuronide, TRC

CAS: 39751-33-2 Molecular Formula: C17 H20 Cl2 N2 O11 Molecular Weight (g/mol): 499.25 Synonym: Chloramphenicol Glucuronide,Chloramphenicol 3-O-β-D-Glucuronide IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid SMILES: O[C@@H]([C@@H](CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)NC(=O)C(Cl)Cl)c2ccc(cc2)[N+](=O)[O-]

CAS 39751-33-2
Molecular Weight (g/mol) 499.25
SMILES O[C@@H]([C@@H](CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)NC(=O)C(Cl)Cl)c2ccc(cc2)[N+](=O)[O-]
Synonym Chloramphenicol Glucuronide,Chloramphenicol 3-O-β-D-Glucuronide
IUPAC Name (2S,3S,4S,5R,6R)-6-[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular Formula C17 H20 Cl2 N2 O11
15

Fenofibric Acid Acyl-Beta-D-glucuronide (~90%), TRC

CAS: 60318-63-0 Molecular Formula: C23 H23 Cl O10 Molecular Weight (g/mol): 494.88 Synonym: Fenofibric Acid Acyl-Beta-D-Glucuronide IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid SMILES: CC(C)(Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2)C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O

CAS 60318-63-0
Molecular Weight (g/mol) 494.88
SMILES CC(C)(Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2)C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O
Synonym Fenofibric Acid Acyl-Beta-D-Glucuronide
IUPAC Name (2S,3S,4S,5R,6S)-6-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular Formula C23 H23 Cl O10