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Home > Nitro Compounds > 115912-92-0
115912-92-0 | Benzoic acid, 2-(2-nitroethyl)-
CAS No: 115912-92-0 Catalog No: AG000H3N MDL No:
Product Description
Catalog Number:
AG000H3N
Chemical Name:
Benzoic acid, 2-(2-nitroethyl)-
CAS Number:
115912-92-0
Molecular Formula:
C9H9NO4
Molecular Weight:
195.1721
IUPAC Name:
2-(2-nitroethyl)benzoic acid
InChI:
InChI=1S/C9H9NO4/c11-9(12)8-4-2-1-3-7(8)5-6-10(13)14/h1-4H,5-6H2,(H,11,12)
InChI Key:
YDKWDBCIPCCQBA-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)CCc1ccccc1C(=O)O
Properties
Complexity:
223
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
195.053g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
195.174g/mol
Monoisotopic Mass:
195.053g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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