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81008-13-1 | Benzenebutanoic acid, a-hydroxy-4-nitro-g-oxo-
CAS No: 81008-13-1 Catalog No: AG0056MA MDL No:
Product Description
Catalog Number:
AG0056MA
Chemical Name:
Benzenebutanoic acid, a-hydroxy-4-nitro-g-oxo-
CAS Number:
81008-13-1
Molecular Formula:
C10H9NO6
Molecular Weight:
239.1816
IUPAC Name:
2-hydroxy-4-(4-nitrophenyl)-4-oxobutanoic acid
InChI:
InChI=1S/C10H9NO6/c12-8(5-9(13)10(14)15)6-1-3-7(4-2-6)11(16)17/h1-4,9,13H,5H2,(H,14,15)
InChI Key:
MMFZQNVAJIAIDO-UHFFFAOYSA-N
SMILES:
OC(=O)C(CC(=O)c1ccc(cc1)[N+](=O)[O-])O
Properties
Complexity:
315
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
239.043g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
239.183g/mol
Monoisotopic Mass:
239.043g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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