4-Chloro-3-nitrobenzoic acid - CAS 96-99-1

Name: 4-Chloro-3-nitrobenzoic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	4-chloro-3-nitrobenzoic acid
Description:	4-Chloro-3-nitrobenzoic acid (CAS# 96-99-1) is a useful research chemical.
Molecular Weight:	201.56
Molecular Formula:	C7H4ClNO4
Canonical SMILES:	C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])Cl
InChI:	InChI=1S/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
InChI Key:	DFXQXFGFOLXAPO-UHFFFAOYSA-N
Boiling Point:	371.6 °C at 760 mmHg
Melting Point:	181-183 °C
Purity:	98 %
Density:	1.64 g/cm³
Appearance:	White to light yellow crystal powder
Storage:	Store in a cool, dry place. Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00007079
LogP:	2.46960

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22969017	20121008	Elastic and bendable caffeine cocrystals: implications for the design of flexible organic materials	Angewandte Chemie (International ed. in English)
22051966	20111101	Hydrogen-bonded structures of the isomeric compounds of phthalazine with 3-chloro-2-nitrobenzoic acid, 4-chloro-2-nitrobenzoic acid and 4-chloro-3-nitrobenzoic acid	Acta crystallographica. Section C, Crystal structure communications
22065496	20110901	(4-Chloro-3-nitro-benzoato)triphenyl-tin(IV)	Acta crystallographica. Section E, Structure reports online
22090967	20110801	2,2,6,6-Tetra-methyl-4-oxopiperidin-1-ium 4-chloro-3-nitro-benzoate	Acta crystallographica. Section E, Structure reports online
20016836	20091216	Finding of the low molecular weight inhibitors of resuscitation promoting factor enzymatic and resuscitation activity	PloS one

Complexity:	227
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	200.9828853
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	200.9828853
Rotatable Bond Count:	1
Topological Polar Surface Area:	83.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8