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4-Cyanobenzyl chloride

4-Cyanobenzyl chloride structure

CAS No:
874-86-2
Formula:
C8H6ClN
Chemical Name:
4-Cyanobenzyl chloride
Synonyms:
Benzonitrile,4-(chloromethyl)-;p-Tolunitrile,α-chloro-;4-(Chloromethyl)benzonitrile;p-Cyanobenzyl chloride;4-Cyanobenzyl chloride;4-(Chloromethyl)benzeneacetonitrile;α-Chloro-p-tolunitrile;α-Chloro-p-toluonitrile;p-(Chloromethyl)benzonitrile;(4-Cyanophenyl)methyl chloride;NSC 44855;NSC 6307;α-Chloro-p-cyanotoluene;28754-04-3
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

White to light yellow crystal powde

4-Cyanobenzyl chloride Basic Attributes

Molecular Weight：

151.59

Exact Mass：

151.59

EC Number：

212-869-5

NSC Number：

44855|6307

DSSTox ID：

DTXSID20236329

HScode：

2926909090

Characteristics

PSA：

23.8

XLogP3：

Appearance：

white aciform crystal

Density：

1.2±0.1 g/cm3

Melting Point：

80-81 °C

Boiling Point：

271ºC at 760 mmHg

Flash Point：

120.2±17.6 °C

Refractive Index：

1.551

Safety Information

Packing level：

III

Hazard category：

Transport codes：

3276

wgk germany：

hazard class code：

R20/21

safety instructions：

S23-S36-S45-S36/37/39-S26

Marks：

T: Toxic;

Precautionary statement(s)：

P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P405, P501

Hazard Statements：

H302-H314

GHS Classification：

|Danger|H302 (97.73%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P405, and P501|Aggregated GHS information provided by 44 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-Cyanobenzyl chloride Use and Manufacturing

To the reaction tube were added 0.4 mmol of p-chloromethylstyrene, 2 mmol of sodium nitrite, 5 mg of metallic iron (III) porphyrin, 4.5 ml of acetonitrile solvent, heated and stirred at 70 ° C in an air atmosphere, 0.5 ml of formic acid was added dropwise within the first 0.5 hours, and after 4 hours of reaction, heating and stirring were stopped, and the mixture was cooled to room temperature, The crude product was obtained by rotary evaporator, and then purified by column chromatography to give the desired product, The column eluant used was a mixed solvent of petroleum ether and ethyl acetate.The p-chloromethylbenzonitrile structure is shown below:The compound was a white solid with a yield of 96.2percent and its nuclear magnetic data was as followsGeneral procedure: A Schlenk tube was charged with olefins 1 (0.4 mmol), NaNO

Computed Properties

Molecular Weight:151.59
XLogP3:2
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:151.0188769
Monoisotopic Mass:151.0188769
Topological Polar Surface Area:23.8
Heavy Atom Count:10
Complexity:139
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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4-(Chloromethyl)tolunitrile 99% White crystalline powder MINGYUAN MINGYUAN

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