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532177

Sigma-Aldrich

3,4-Dichlorobenzonitrile

97%

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About This Item

Linear Formula:
Cl2C6H3CN
CAS Number:
6574-99-8
Molecular Weight:
172.01
Beilstein:
2326352
EC Number:
229-494-8
MDL number:
MFCD00016379
UNSPSC Code:
12352100
PubChem Substance ID:
24877864
NACRES:
NA.22

Quality Level

100

Assay

97%

mp

74-78 °C (lit.)

functional group

chloro
nitrile

SMILES string

Clc1ccc(cc1Cl)C#N

InChI

1S/C7H3Cl2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H

InChI key

KUWBYWUSERRVQP-UHFFFAOYSA-N

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General description

3,4-Dichlorobenzonitrile (3,4-DCBN) is an aromatic nitrile that can be prepared from 3,4-dichlorobenzamide.

Application

3,4-Dichlorobenzonitrilemay be used in the preparation of:
  • 3,4-difluorobenzonitrile
  • 3-chloro-4-fluorobenzonitrile
  • 5-chloromethyl-3-( 3,4-dichlorophenyl)isoxazole
  • N-[3-(2-pyridyl)isoquinolin-1-yl]-3,4-dichlorobenzamidine

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

11 - Combustible Solids

WGK

WGK 2

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
MKCJ6628
MKBR7963V
MKBR0280V
MKBC1133
02002BE

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3-Aryl-5-halomethylisoxazoles. A new class of anthelmintics.
Sen HG, et al.
Journal of Medicinal Chemistry, 9(3), 431-433 (1966)
Synthesis and copper-dependent antimycoplasmal activity of 1-amino-3-(2-pyridyl) isoquinoline derivatives. 2. Amidines.
De Zwart MAH, et al.
Journal of Medicinal Chemistry, 32(2), 487-493 (1989)
Wouter Huiting et al.
eLife, 11 (2022-02-25)
A loss of the checkpoint kinase ataxia telangiectasia mutated (ATM) leads to impairments in the DNA damage response, and in humans causes cerebellar neurodegeneration, and an increased risk of cancer. A loss of ATM is also associated with increased protein
Synthesis of 3, 4-difluorobenzonitrile and monofluorobenzonitriles by means of halogen-exchange fluorination.
Suzuki H and Kimura Y.
Journal of Fluorine Chemistry, 52(3), 341-351 (1991)

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