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113966-60-2 | 2-Oxiranecarboxylic acid, 2-cyano-3-(4-methylphenyl)-, methyl ester
CAS No: 113966-60-2 Catalog No: AG000A7L MDL No:
Product Description
Catalog Number:
AG000A7L
Chemical Name:
2-Oxiranecarboxylic acid, 2-cyano-3-(4-methylphenyl)-, methyl ester
CAS Number:
113966-60-2
Molecular Formula:
C12H11NO3
Molecular Weight:
217.2206
IUPAC Name:
methyl 2-cyano-3-(4-methylphenyl)oxirane-2-carboxylate
InChI:
InChI=1S/C12H11NO3/c1-8-3-5-9(6-4-8)10-12(7-13,16-10)11(14)15-2/h3-6,10H,1-2H3
InChI Key:
VBWZYJPBDFOYJT-UHFFFAOYSA-N
SMILES:
COC(=O)C1(C#N)OC1c1ccc(cc1)C
Properties
Complexity:
337
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.074g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
217.224g/mol
Monoisotopic Mass:
217.074g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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