2-Chloro-5-nitrobenzoic acid - CAS 2516-96-3

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

Technical Data

IUPAC Name:	2-chloro-5-nitrobenzoic acid
Description:	2-Chloro-5-nitrobenzoic Acid is used in the synthesis of sesquiterpenoids as potential antibacterial compounds. It is also used in the synthesis of substituted phenyl oxazoles as novel LSD1 inhibitors with antiproliferative activity.
Molecular Weight:	201.56
Molecular Formula:	C7H4ClNO4
Canonical SMILES:	C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)Cl
InChI:	InChI=1S/C7H4ClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
InChI Key:	QUEKGYQTRJVEQC-UHFFFAOYSA-N
Boiling Point:	356.5 °C at 760 mmHg
Melting Point:	163-165 °C
Purity:	> 95 %
Density:	1.6 g/cm³
Appearance:	Off-white to pale beige solid
MDL:	MFCD00007294
LogP:	2.46960
Vapor Pressure:	0.0000189 [mmHg]

GHS Hazard Statement:	H302 (72.73%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P272, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P391, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-113480520-A	Isoquinoline-1, 3(2H,4H) -diketone derivative and application thereof	20210816
CN-113336711-A	Synthesis method of butafenacil	20210608
CN-214131604-U	Double-kettle type continuous nitration reaction device for producing 2-chloro-5-nitrobenzoic acid	20201222
CN-213791646-U	Temperature-adjustable reaction device for producing 2-chloro-5-nitrobenzoic acid	20201123
CN-111995594-A	Continuous nitration method of 1, 2-diazoxynaphthalene-4-sulfonic acid and product	20200927

PMID	Publication Date	Title	Journal
22199737	20111201	4-Chloro-2-nitro-benzoic acid-pyrazine (2/1)	Acta crystallographica. Section E, Structure reports online
21589351	20101130	Octa-butyl-bis-(μ(2)-2-chloro-5-nitro-benzoato)bis-(2-chloro-5-nitro-benzoato)di-μ(3)-oxido-tetra-tin(IV)	Acta crystallographica. Section E, Structure reports online
20882244	20101121	Decarboxylative homocoupling of (hetero)aromatic carboxylic acids	Chemical communications (Cambridge, England)
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
17585825	20070720	Catalyst-free microwave-assisted amination of 2-chloro-5-nitrobenzoic acid	The Journal of organic chemistry

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