4-Chloro-2-nitrobenzoic acid - CAS 6280-88-2

Name: 4-Chloro-2-nitrobenzoic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	4-chloro-2-nitrobenzoic acid
Description:	4-Chloro-2-nitrobenzoic acid (CAS# 6280-88-2) is a useful research chemical.
Molecular Weight:	201.56
Molecular Formula:	C7H4ClNO4
Canonical SMILES:	C1=CC(=C(C=C1Cl)[N+](=O)[O-])C(=O)O
InChI:	InChI=1S/C7H4ClNO4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,(H,10,11)
InChI Key:	JAHIPDTWWVYVRV-UHFFFAOYSA-N
Boiling Point:	357 °C at 760 mmHg
Melting Point:	141-146 °C
Flash Point:	>100°C
Purity:	96 %
Density:	1.5 g/cm³
Appearance:	Light yellow to light yellow-green crystalline
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00007214
LogP:	2.46960
Stability:	Stable at room temperature in closed containers under normal storage and handling conditions.

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
22292983	20120201	Chemotaxis of Burkholderia sp. strain SJ98 towards chloronitroaromatic compounds that it can metabolise	BMC microbiology
22199737	20111201	4-Chloro-2-nitro-benzoic acid-pyrazine (2/1)	Acta crystallographica. Section E, Structure reports online
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
19805889	20091001	Hydrogen-bonded structures of the isomeric compounds of quinoline with 2-chloro-5-nitrobenzoic acid, 3-chloro-2-nitrobenzoic acid, 4-chloro-2-nitrobenzoic acid and 5-chloro-2-nitrobenzoic acid	Acta crystallographica. Section C, Crystal structure communications
11932555	20020401	Two-component molecular crystals composed of chloronitrobenzoic acids and 4-aminopyridine	Acta crystallographica. Section C, Crystal structure communications

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:	2.1