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113966-58-8 | Phosphonic acid, (2-cyano-3-phenyloxiranyl)-, diethyl ester (9CI)
CAS No: 113966-58-8 Catalog No: AG000A7M MDL No:
Product Description
Catalog Number:
AG000A7M
Chemical Name:
Phosphonic acid, (2-cyano-3-phenyloxiranyl)-, diethyl ester (9CI)
CAS Number:
113966-58-8
Molecular Formula:
C13H16NO4P
Molecular Weight:
281.2442
IUPAC Name:
2-diethoxyphosphoryl-3-phenyloxirane-2-carbonitrile
InChI:
InChI=1S/C13H16NO4P/c1-3-16-19(15,17-4-2)13(10-14)12(18-13)11-8-6-5-7-9-11/h5-9,12H,3-4H2,1-2H3
InChI Key:
QAXFGOKJKGYCCM-UHFFFAOYSA-N
SMILES:
CCOP(=O)(C1(OC1c1ccccc1)C#N)OCC
Properties
Complexity:
402
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.082g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
281.248g/mol
Monoisotopic Mass:
281.082g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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