232475

3,4-Dichlorophenylacetonitrile

98%

• Synonym(s): 3,4-Dichlorobenzyl cyanide
• Linear Formula: Cl₂C₆H₃CH₂CN
• CAS Number: 3218-49-3
• Molecular Weight: 186.04
• Beilstein: 638749
• EC Number: 221-743-9
• MDL number: MFCD00001909
• UNSPSC Code: 12352100
• PubChem Substance ID: 24853903
• NACRES: NA.22

Properties

• Assay: 98%
• form: solid
• bp: 170 °C/12 mmHg (lit.)
• mp: 39-42 °C (lit.)
• functional group: chloro; nitrile
• SMILES string: Clc1ccc(CC#N)cc1Cl
• InChI: 1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
• InChI key: QWZNCAFWRZZJMA-UHFFFAOYSA-N

Description

Application

3,4-Dichlorophenylacetonitrile was used in the synthesis of:

• SR 48968, a potent, competitive and selective non-peptide antagonist of the neurokinin A (NK2) receptor
• tachykinin NK3 receptor antagonist SR 142801, (R)-N-[ 1-[3-[ 1-benzoyl-3-(3,4-dichlororphenyl)-3-piperidinyl]propyyl]-4-phenyl-4-piperidinyl-N-methyl acetamide
• MDL 105,212, a non-peptide tachykinin receptor antagonist

Safety Information

• Pictograms: GHS07
• Signal Word: Warning
• Hazard Statements: H302 + H312 + H332,H315,H319,H335
• Precautionary Statements: P261 - P280 - P301 + P312 - P302 + P352 + P312 - P304 + P340 + P312 - P305 + P351 + P338
• 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 3
• Flash Point(F): 235.4 °F - closed cup
• Flash Point(C): 113 °C - closed cup
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves