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Details

Stereochemistry ACHIRAL
Molecular Formula C9H7NO2
Molecular Weight 161.1577
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-(CYANOMETHYL)BENZOIC ACID

SMILES

c1cc(CC#N)cc(c1)C(=O)O

InChI

InChIKey=DATIHVJZEPOWPT-UHFFFAOYSA-N
InChI=1S/C9H7NO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6H,4H2,(H,11,12)

HIDE SMILES / InChI

Molecular Formula C9H7NO2
Molecular Weight 161.1577
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 14:29:45 UTC 2021
Edited
by admin
on Sat Jun 26 14:29:45 UTC 2021
Record UNII
J7V17Q435V
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-(CYANOMETHYL)BENZOIC ACID
Systematic Name English
BENZOIC ACID, 3-(CYANOMETHYL)-
Systematic Name English
KETOPROFEN IMPURITY H [EP]
Common Name English
M-TOLUIC ACID, .ALPHA.-CYANO-
Common Name English
M-(CYANOMETHYL)BENZOIC ACID
Systematic Name English
3-CARBOXYPHENYLACETONITRILE
Systematic Name English
Code System Code Type Description
CAS
5689-33-8
Created by admin on Sat Jun 26 14:29:45 UTC 2021 , Edited by admin on Sat Jun 26 14:29:45 UTC 2021
PRIMARY
PUBCHEM
15520851
Created by admin on Sat Jun 26 14:29:45 UTC 2021 , Edited by admin on Sat Jun 26 14:29:45 UTC 2021
PRIMARY
EPA CompTox
5689-33-8
Created by admin on Sat Jun 26 14:29:45 UTC 2021 , Edited by admin on Sat Jun 26 14:29:45 UTC 2021
PRIMARY
FDA UNII
J7V17Q435V
Created by admin on Sat Jun 26 14:29:45 UTC 2021 , Edited by admin on Sat Jun 26 14:29:45 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
UNSPECIFIED
EP