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2001-32-3 | Benzenepropanoic acid, 2-nitro-
CAS No: 2001-32-3 Catalog No: AG002CJI MDL No:MFCD00130002
Product Description
Catalog Number:
AG002CJI
Chemical Name:
Benzenepropanoic acid, 2-nitro-
CAS Number:
2001-32-3
Molecular Formula:
C9H9NO4
Molecular Weight:
195.1721
MDL Number:
MFCD00130002
IUPAC Name:
3-(2-nitrophenyl)propanoic acid
InChI:
InChI=1S/C9H9NO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-4H,5-6H2,(H,11,12)
InChI Key:
OARKUZWAGHQLSL-UHFFFAOYSA-N
SMILES:
OC(=O)CCc1ccccc1[N+](=O)[O-]
EC Number:
217-889-8
NSC Number:
99344
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:
1.5
Literature
| Title | Journal |
|---|---|
| N-(2-Chloro-phen-yl)-1-phenyl-formamido 3-(2-nitro-phen-yl)propano-ate. | Acta crystallographica. Section E, Structure reports online 20121001 |
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