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38747-02-3,MFCD16327924
Catalog No.:AA003HZH
38747-02-3 | 3-(3-Chloro-phenyl)-3-cyano-2-oxo-propionic acid ethyl ester
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Technical Information
Catalog Number:
AA003HZH
Chemical Name:
3-(3-Chloro-phenyl)-3-cyano-2-oxo-propionic acid ethyl ester
CAS Number:
38747-02-3
Molecular Formula:
C12H10ClNO3
Molecular Weight:
251.6657
MDL Number:
MFCD16327924
IUPAC Name:
ethyl 3-(3-chlorophenyl)-3-cyano-2-oxopropanoate
InChI:
InChI=1S/C12H10ClNO3/c1-2-17-12(16)11(15)10(7-14)8-4-3-5-9(13)6-8/h3-6,10H,2H2,1H3
InChI Key:
QUFNXWLCJNRBFC-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=O)C(c1cccc(c1)Cl)C#N
Properties
Computed Properties
 
Complexity:
347  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.035g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
251.666g/mol
Monoisotopic Mass:
251.035g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6  

Synonyms
 
38747-02-3 
ethyl 3-(3-chlorophenyl)-3-cyano-2-oxopropanoate 
AKOS015838718 
MCULE-8661026689 
RP28966 
RTX-012649 
AK157336 
AX8291438 
J-510601 
Benzenepropanoic acid, 3-chloro-beta-cyano-alpha-oxo-, ethyl ester 
C12H10ClNO3 
2-HYDROXY-1-(4-IODOPHENYL)ETHANONE 
3-(3-Chloro-phenyl)-3-cyano-2-oxo-propionic acid ethyl ester 
ACMC-20e0un 
SCHEMBL9585644 
CTK4I0419 
DTXSID20599729 
KS-000002GW 
1960AJ 
MFCD16327924 
Literature
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