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Merck
CN

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

Key Documents

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Product Name

3,4-Dichlorophenylacetonitrile, 98%

InChI key

QWZNCAFWRZZJMA-UHFFFAOYSA-N

InChI

1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2

SMILES string

Clc1ccc(CC#N)cc1Cl

assay

98%

form

solid

bp

170 °C/12 mmHg (lit.)

mp

39-42 °C (lit.)

functional group

chloro
nitrile

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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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Certificates of Analysis (COA)

Lot/Batch Number
1453060V
1453060
1414602
1402714
06127KH

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Pharmacological profile and chemical synthesis of SR 48968, a non-peptide antagonist of the neurokinin A (NK2) receptor.
Emonds-Alt X, et al.
Bioorganic & Medicinal Chemistry Letters, 3(5), 925-930 (1993)
Identification and chemical synthesis of MDL 105,212, a non-peptide tachykinin antagonist with high affinity for NK1and NK2 receptors.
Burkholder TP, et al.
Bioorganic & Medicinal Chemistry Letters, 6(8), 951-956 (1996)
A practical and scalable synthesis of SR 142801, a tachykinin NK3 antagonist.
Chen HG, et al.
Bioorganic & Medicinal Chemistry Letters, 7(5), 555-560 (1997)

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