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Home > Nitro Compounds > 827304-29-0
827304-29-0 | Phosphonic acid, (3-methyl-3-nitro-2-phenyl-1-butenyl)-, dimethyl ester
CAS No: 827304-29-0 Catalog No: AG004VSH MDL No:
Product Description
Catalog Number:
AG004VSH
Chemical Name:
Phosphonic acid, (3-methyl-3-nitro-2-phenyl-1-butenyl)-, dimethyl ester
CAS Number:
827304-29-0
Molecular Formula:
C13H18NO5P
Molecular Weight:
299.2595
IUPAC Name:
(1-dimethoxyphosphoryl-3-methyl-3-nitrobut-1-en-2-yl)benzene
InChI:
InChI=1S/C13H18NO5P/c1-13(2,14(15)16)12(10-20(17,18-3)19-4)11-8-6-5-7-9-11/h5-10H,1-4H3
InChI Key:
VCZDFGXLJYLINN-UHFFFAOYSA-N
SMILES:
COP(=O)(C=C(C([N+](=O)[O-])(C)C)c1ccccc1)OC
Properties
Complexity:
413
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.092g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
299.263g/mol
Monoisotopic Mass:
299.092g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
81.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.1
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