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113966-56-6 | Oxiranecarboxylic acid, 2-cyano-3-(2-phenylethenyl)-, methyl ester (9CI)
CAS No: 113966-56-6 Catalog No: AG000A6A MDL No:
Product Description
Catalog Number:
AG000A6A
Chemical Name:
Oxiranecarboxylic acid, 2-cyano-3-(2-phenylethenyl)-, methyl ester (9CI)
CAS Number:
113966-56-6
Molecular Formula:
C13H11NO3
Molecular Weight:
229.2313
IUPAC Name:
methyl 2-cyano-3-(2-phenylethenyl)oxirane-2-carboxylate
InChI:
InChI=1S/C13H11NO3/c1-16-12(15)13(9-14)11(17-13)8-7-10-5-3-2-4-6-10/h2-8,11H,1H3
InChI Key:
NBYRLYSHXYQVAK-UHFFFAOYSA-N
SMILES:
COC(=O)C1(OC1C=Cc1ccccc1)C#N
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.074g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
229.235g/mol
Monoisotopic Mass:
229.074g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
XLogP3:
1.8
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