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6890-77-3 | 2-(3-nitrophenyl)-2-oxo-acetaldehyde
CAS No: 6890-77-3 Catalog No: AG005N66 MDL No:MFCD03788959
Product Description
Catalog Number:
AG005N66
Chemical Name:
2-(3-nitrophenyl)-2-oxo-acetaldehyde
CAS Number:
6890-77-3
Molecular Formula:
C8H5NO4
Molecular Weight:
179.1296
MDL Number:
MFCD03788959
IUPAC Name:
2-(3-nitrophenyl)-2-oxoacetaldehyde
InChI:
InChI=1S/C8H5NO4/c10-5-8(11)6-2-1-3-7(4-6)9(12)13/h1-5H
InChI Key:
PPDGMLLCCLUIKZ-UHFFFAOYSA-N
SMILES:
O=CC(=O)c1cccc(c1)[N+](=O)[O-]
NSC Number:
274949
Properties
Complexity:
233
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.022g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
179.131g/mol
Monoisotopic Mass:
179.022g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
80A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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