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Sigma-Aldrich

3,4-Dichlorobenzonitrile

97%

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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.)

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

WGK

WGK 2

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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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)
3-Aryl-5-halomethylisoxazoles. A new class of anthelmintics.
Sen HG, et al.
Journal of Medicinal Chemistry, 9(3), 431-433 (1966)
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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