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Sigma-Aldrich

3-Chloro-2-nitrobenzoic acid

97%

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About This Item

Linear Formula:
ClC6H3(NO2)CO2H
CAS Number:
4771-47-5
Molecular Weight:
201.56
Beilstein:
2109828
EC Number:
225-313-1
MDL number:
MFCD00007087
UNSPSC Code:
12352100
PubChem Substance ID:
24856678
NACRES:
NA.22

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

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General description

Hydrogen-bonded structures of isomeric compounds of 3-chloro-2-nitrobenzoic acid with quinoline have been investigated[1].

Application

3-Chloro-2-nitrobenzoic acid has been used in the preparation of:
  • 2-amino-3-chlorobenzonitrile[2]
  • 3-chloro-2-nitrobenzaldehyde[3]

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H315,H319,H335

Hazard Classifications

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

Target Organs

Respiratory system

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
MKCH8020
MKBH1196V
MKBC8144
09726MD
11014LD

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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
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)

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