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3,4-Dichlorobenzonitrile

3,4-Dichlorobenzonitrile structure

CAS No:
6574-99-8
Formula:
C7H3Cl2N
Chemical Name:
3,4-Dichlorobenzonitrile
Synonyms:
Benzonitrile,3,4-dichloro-;3,4-Dichlorobenzonitrile
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

White solid

3,4-Dichlorobenzonitrile Basic Attributes

Molecular Weight：

172.008

Exact Mass：

172.01

EC Number：

229-494-8

DSSTox ID：

DTXSID90215944

HScode：

2926909090

Characteristics

PSA：

23.8

XLogP3：

3.1

Appearance：

white crystalline powder

Density：

1.4±0.1 g/cm3

Melting Point：

72.1 °C

Boiling Point：

129-130 °C @ Press: 0.01 Torr

Flash Point：

95.0±16.0 °C

Refractive Index：

1.584

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3276

wgk germany：

hazard class code：

R20/21/22;R36/37/38

safety instructions：

S26-S36

Marks：

Xi:Irritant;

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H302-H312-H315-H319-H332-H335

GHS Classification：

|Warning|H302 (95.65%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 46 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3,4-Dichlorobenzonitrile Use and Manufacturing

General procedure: In a 10 mL round bottom flask at 0 °C, aldehyde (1.0 mmol, 1.0 equiv) and NHGeneral procedure: To a 25-mL Schlenk tube equipped with a magnetic stirrer, CuCl (0.05 mol, 5 molpercent), DABCO (0.10 mol, 10 molpercent), 4-HO-TEMPO (0.05 mmol, 5 molpercent) were added. Substrates 1 (1 mmol) and NH5.4 g of copper(I) cyanide, 0.1 g of L-proline and 25 g of DMF were heated to 128° C., and 3, 4-dichlorobromobenzene was added dropwise (11.3 g of 3, 4-dichlorobromobenzene and 10 g of DMF. The mixed solution), complete the insulation reaction after 3h, At the end of the reaction, the product was washed with water to give 8.3 g of product. The purity of 3, 4-dichlorobenzonitrile was 98.2percent, and the molar yield was 96.5percent.

Computed Properties

Molecular Weight:172.01
XLogP3:3.1
Hydrogen Bond Acceptor Count:1
Exact Mass:170.9642545
Monoisotopic Mass:170.9642545
Topological Polar Surface Area:23.8
Heavy Atom Count:10
Complexity:160
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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