5-Chloro-2-nitrobenzoic acid - CAS 2516-95-2

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

Catalog:	BB018773
Product Name:	5-Chloro-2-nitrobenzoic acid
CAS:	2516-95-2
Synonyms:	5-chloro-2-nitrobenzoic acid

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Computed Properties

IUPAC Name:	5-chloro-2-nitrobenzoic acid
Description:	5-Chloro-2-nitrobenzoic acid (CAS# 2516-95-2) is a useful research chemical.
Molecular Weight:	201.56
Molecular Formula:	C7H4ClNO4
Canonical SMILES:	C1=CC(=C(C=C1Cl)C(=O)O)[N+](=O)[O-]
InChI:	InChI=1S/C7H4ClNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)
InChI Key:	ZKUYSJHXBFFGPU-UHFFFAOYSA-N
Boiling Point:	362 °C at 760 mmHg
Purity:	98 %
Density:	1.602 g/cm³
Appearance:	Light yellow to yellowish-green crystalline powder
MDL:	MFCD00007290
LogP:	2.46960

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Related Functional Groups

Carbonyl Compounds

[87-88-7]C6H2Cl2O4
Chloranilic acid
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride
[55441-25-3]C8H7N3O
1-(2-Cyanophenyl)urea
[1006443-01-1]C9H6N4O4
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[70912-52-6]C10H13NO4
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[865774-78-3]C16H21F2NO2
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester

GHS Hazard Statement:	H302 (82%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-113004241-A	11, 20-dicarbonyl economic oridonin 14-O-benzoic acid esterified derivative and preparation method and application thereof	20210305
CN-112812056-A	N-pyridin-4-ylbenzamide Cdc37 inhibitors, derivatives thereof and uses thereof	20210112
WO-2019193068-A1	A process for the synthesis of carbon labeled organic compounds	20180406
EP-3774696-A1	A process for the synthesis of carbon labeled organic compounds	20180406
US-2021107859-A1	A process for the synthesis of carbon labeled organic compounds	20180406

PMID	Publication Date	Title	Journal
22292983	20120201	Chemotaxis of Burkholderia sp. strain SJ98 towards chloronitroaromatic compounds that it can metabolise	BMC microbiology
22199667	20111201	Methyl 5-chloro-2-nitro-benzoate	Acta crystallographica. Section E, Structure reports online
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
21581807	20090123	catena-Poly[[bis-(5-chloro-2-nitro-benzoato)copper(II)]-bis-(μ-5-chloro-2-nitro-benzoato)]	Acta crystallographica. Section E, Structure reports online
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