U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry RACEMIC
Molecular Formula C11H10ClNO3
Molecular Weight 239.655
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 4-Chloro-β-(isocyanatomethyl)benzenepropanoic acid

SMILES

OC(=O)CC(CN=C=O)C1=CC=C(Cl)C=C1

InChI

InChIKey=XRVPBZWTGPKMEV-UHFFFAOYSA-N
InChI=1S/C11H10ClNO3/c12-10-3-1-8(2-4-10)9(5-11(15)16)6-13-7-14/h1-4,9H,5-6H2,(H,15,16)

HIDE SMILES / InChI

Approval Year

Name Type Language
4-Chloro-β-(isocyanatomethyl)benzenepropanoic acid
Systematic Name English
3-(4-Chlorophenyl)-4-isocyanatobutanoic acid
Systematic Name English
Benzenepropanoic acid, 4-chloro-β-(isocyanatomethyl)-
Systematic Name English
Code System Code Type Description
PUBCHEM
168429520
Created by admin on Sat Dec 16 19:48:16 GMT 2023 , Edited by admin on Sat Dec 16 19:48:16 GMT 2023
PRIMARY
CAS
2505131-83-7
Created by admin on Sat Dec 16 19:48:16 GMT 2023 , Edited by admin on Sat Dec 16 19:48:16 GMT 2023
PRIMARY
FDA UNII
EU3DG4RN5R
Created by admin on Sat Dec 16 19:48:16 GMT 2023 , Edited by admin on Sat Dec 16 19:48:16 GMT 2023
PRIMARY