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275883

3-Chloro-2-nitrobenzoic acid

Name: 3-Chloro-2-nitrobenzoic acid
Brand: ALDRICH

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About This Item

Linear Formula:

ClC₆H₃(NO₂)CO₂H

CAS Number:

4771-47-5

Molecular Weight:

201.56

UNSPSC Code:

12352100

NACRES:

NA.22

PubChem Substance ID:

24856678

EC Number:

225-313-1

Beilstein/REAXYS Number:

2109828

MDL number:

MFCD00007087

Assay:

97%

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Properties

assay

97%

mp

237-239 °C (lit.)

SMILES string

OC(=O)c1cccc(Cl)c1[N+]([O-])=O

InChI

1S/C7H4ClNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)

InChI key

VCHSXYHBMFKRBK-UHFFFAOYSA-N

Description

General description

Hydrogen-bonded structures of isomeric compounds of 3-chloro-2-nitrobenzoic acid with quinoline have been investigated.

Application

3-Chloro-2-nitrobenzoic acid has been used in the preparation of:

2-amino-3-chlorobenzonitrile
3-chloro-2-nitrobenzaldehyde

pictograms

GHS07

signalword

Warning

hcodes

H315,H319,H335

pcodes

P261 - P264 - P271 - P280 - P302 + P352 - P305 + P351 + P338

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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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.

Kazuma Gotoh et al.

Acta crystallographica. Section C, Crystal structure communications, 65(Pt 10), o534-o538 (2009-10-07)

The structures of four isomeric compounds, all C7H4ClNO4.C9H7N, of quinoline with chloro- and nitro-substituted benzoic acid, namely, 2-chloro-5-nitrobenzoic acid-quinoline (1/1), (I), 3-chloro-2-nitrobenzoic acid-quinoline (1/1), (II), 4-chloro-2-nitrobenzoic acid-quinoline (1/1), (III), and 5-chloro-2-nitrobenzoic acid-quinoline (1/1), (IV), have been determined at 185 K.

The synthesis and in vitro acetylcholinesterase and butyrylcholinesterase inhibitory activity of tacrine (Cognex?) derivaties.

Gregor VE, et al.

Bioorganic & Medicinal Chemistry Letters, 2(8), 861-864 (1992)

Synthesis and structure-activity relationships of thioflavone derivatives as specific inhibitors of the ERK-MAP kinase signaling pathway.

Tadashi Kataoka et al.

Bioorganic & medicinal chemistry, 12(9), 2397-2407 (2004-04-15)

Condensation of nitrobenzaldehydes 3 and alpha-[o-(p-methoxybenzylthio)benzoyl] sulfoxide 4 gave alpha-sulfinyl enones 5. Treatment of 5 with formic acid caused cyclization followed by debenzylation to afford 3-(methylsulfinyl)thioflavanones 6. Double-bond formation with elimination of methanesulfenic acid was performed by refluxing 6 in

Global Trade Item Number

SKU	GTIN
275883-1G	04061825584171