3-(2-Nitrophenyl)propanoic Acid - CAS 2001-32-3

Catalog:	BB015447
Product Name:	3-(2-Nitrophenyl)propanoic Acid
CAS:	2001-32-3
Synonyms:	3-(2-nitrophenyl)propanoic acid; 3-(2-nitrophenyl)propanoic acid

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Computed Properties

IUPAC Name:	3-(2-nitrophenyl)propanoic acid
Description:	3-(2-Nitrophenyl)propanoic Acid (CAS# 2001-32-3) is a useful research chemical.
Molecular Weight:	195.17
Molecular Formula:	C9H9NO4
Canonical SMILES:	C1=CC=C(C(=C1)CCC(=O)O)[N+](=O)[O-]
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
Boiling Point:	353.5 °C at 760 mmHg
Density:	1.343 g/cm³
LogP:	2.13520

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PMID	Publication Date	Title	Journal
23125697	20121001	N-(2-Chloro-phen-yl)-1-phenyl-formamido 3-(2-nitro-phen-yl)propano-ate	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	223
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.05315777
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	195.05315777
Rotatable Bond Count:	3
Topological Polar Surface Area:	83.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5