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Home > Nitro Compounds > 130138-51-1
130138-51-1 | Phosphonic acid, [cyano(4-nitrophenyl)methyl]-, diethyl ester (9CI)
CAS No: 130138-51-1 Catalog No: AG000U1O MDL No:
Product Description
Catalog Number:
AG000U1O
Chemical Name:
Phosphonic acid, [cyano(4-nitrophenyl)methyl]-, diethyl ester (9CI)
CAS Number:
130138-51-1
Molecular Formula:
C12H15N2O5P
Molecular Weight:
298.2317
IUPAC Name:
2-diethoxyphosphoryl-2-(4-nitrophenyl)acetonitrile
InChI:
InChI=1S/C12H15N2O5P/c1-3-18-20(17,19-4-2)12(9-13)10-5-7-11(8-6-10)14(15)16/h5-8,12H,3-4H2,1-2H3
InChI Key:
OAAVQSSAOFTKCW-UHFFFAOYSA-N
SMILES:
CCOP(=O)(C(c1ccc(cc1)[N+](=O)[O-])C#N)OCC
Properties
Complexity:
409
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.072g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
298.235g/mol
Monoisotopic Mass:
298.072g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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