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302912-31-8 | Benzeneacetic acid, 4-cyano-α-oxo-, ethyl ester
CAS No: 302912-31-8 Catalog No: AG002ZI9 MDL No:MFCD01319614
Product Description
Catalog Number:
AG002ZI9
Chemical Name:
Benzeneacetic acid, 4-cyano-α-oxo-, ethyl ester
CAS Number:
302912-31-8
Molecular Formula:
C11H9NO3
Molecular Weight:
203.1941
MDL Number:
MFCD01319614
IUPAC Name:
ethyl 2-(4-cyanophenyl)-2-oxoacetate
InChI:
InChI=1S/C11H9NO3/c1-2-15-11(14)10(13)9-5-3-8(7-12)4-6-9/h3-6H,2H2,1H3
InChI Key:
MGBZXMQPYAYPIQ-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=O)c1ccc(cc1)C#N
Properties
Complexity:
294
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.058g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
203.197g/mol
Monoisotopic Mass:
203.058g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Whole-cell bioreduction of aromatic alpha-keto esters using Candida tenuis xylose reductase and Candida boidinii formate dehydrogenase co-expressed in Escherichia coli. | Microbial cell factories 20080101 |
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