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232475

3,4-Dichlorophenylacetonitrile

98%

Synonym(s):

3,4-Dichlorobenzyl cyanide

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About This Item

Linear Formula:
Cl2C6H3CH2CN
CAS Number:
3218-49-3
Molecular Weight:
186.04
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24853903
EC Number:
221-743-9
Beilstein/REAXYS Number:
638749
MDL number:
MFCD00001909
Assay:
98%
Form:
solid
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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

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

pictograms

Exclamation mark
GHS07

signalword

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

11 - Combustible Solids

wgk

WGK 3

flash_point_f

235.4 °F - closed cup

flash_point_c

113 °C - closed cup

ppe

dust mask type N95 (US), Eyeshields, Gloves

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