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Details

Stereochemistry RACEMIC
Molecular Formula C12H13BrO3
Molecular Weight 285.134
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Methyl 4-(3-bromo-4-oxobutyl)benzoate

SMILES

COC(=O)C1=CC=C(CCC(Br)C=O)C=C1

InChI

InChIKey=XOYOKAHNJQOAIM-UHFFFAOYSA-N
InChI=1S/C12H13BrO3/c1-16-12(15)10-5-2-9(3-6-10)4-7-11(13)8-14/h2-3,5-6,8,11H,4,7H2,1H3

HIDE SMILES / InChI

Approval Year

Unknown
149124
Name Type Language
4-(3-Bromo-4-oxobutyl)benzoic acid methyl ester
Preferred Name English
Methyl 4-(3-bromo-4-oxobutyl)benzoate
Systematic Name English
Benzoic acid, 4-(3-bromo-4-oxobutyl)-, methyl ester
Systematic Name English
Code System Code Type Description
FDA UNII
VE82P9AGY5
Created by admin on Wed Apr 02 18:46:24 GMT 2025 , Edited by admin on Wed Apr 02 18:46:24 GMT 2025
PRIMARY
PUBCHEM
15284221
Created by admin on Wed Apr 02 18:46:24 GMT 2025 , Edited by admin on Wed Apr 02 18:46:24 GMT 2025
PRIMARY
CAS
155405-79-1
Created by admin on Wed Apr 02 18:46:24 GMT 2025 , Edited by admin on Wed Apr 02 18:46:24 GMT 2025
PRIMARY
NIH
NCATS
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