CAS No.612-13-5,2-(Chloromethyl)benzonitrile Suppliers

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Basic Information

Molecular Structure:
CAS No.:	612-13-5
Name:	2-(Chloromethyl)benzonitrile
Article Data:	10

Formula:	C₈H₆ClN
Molecular Weight:	151.595
Synonyms:	o-Tolunitrile,a-chloro- (6CI,7CI,8CI);a-Tolunitrile, a-chloro- (3CI);2-(Chloromethyl)benzonitrile;2-Cyanobenzyl chloride;NSC 102157;o-(Chloromethyl)benzonitrile;o-Cyanobenzylchloride;a-Chloro-o-toluonitrile;
EINECS:	210-292-3
Density:	1.18 g/cm³
Melting Point:	56-61 °C
Boiling Point:	252 °C at 760 mmHg
Flash Point:	106.2 °C
Appearance:	white to light yellow crystal powder
PSA:	23.79000
LogP:	2.29708

Synthetic route

: 529-19-1
2-Methylbenzonitrile

: 612-13-5
2-cyanobenzyl chloride

Conditions

Conditions	Yield
With tert-butylhypochlorite; bis(1,10-phenanthroline)silver(I) triflate In acetonitrile at 20℃; for 48h; Inert atmosphere; regioselective reaction;	42%
Stage #1: 2-Methylbenzonitrile With fluorosulphonic acid; lead dioxide at -75℃; for 5h; Stage #2: With hydrogenchloride	29%
With chlorine

: 2-cyanobenzylselenocyanate

A: 92380-62-6
2-selanylmethyl-benzonitrile; hydrochloride

B: 612-13-5
2-cyanobenzyl chloride

Conditions

Conditions	Yield
With hydrogenchloride at 100℃; im geschlossenen Rohr;

: 529-19-1
2-Methylbenzonitrile

: 7782-50-5
chlorine

: 612-13-5
2-cyanobenzyl chloride

: 118-90-1
ortho-methylbenzoic acid

: 612-13-5
2-cyanobenzyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 50 percent / Pb(SCN)2 / 200 - 230 °C 2: 1.) PbO2, HSO3F, 2.) aq. HCl / multistep reaction; various temperatures, reaction time, reagent ratios View Scheme

: 98-54-4
para-tert-butylphenol

: 612-13-5
2-cyanobenzyl chloride

: 2-(4-tert-butylphenoxymethyl)benzonitrile

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 110℃; for 6h;	99.8%

: 108-39-4
3-methyl-phenol

: 612-13-5
2-cyanobenzyl chloride

: 951906-95-9
2-(3-methylphenoxymethyl)benzonitrile

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 110℃; for 6h;	99.3%

: 95-48-7
ortho-cresol

: 612-13-5
2-cyanobenzyl chloride

: 951906-92-6
2-(2-methylphenoxymethyl)benzonitrile

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 110℃; for 6h;	99.3%

: 100-02-7
4-nitro-phenol

: 612-13-5
2-cyanobenzyl chloride

: 1004433-16-2
2-((4-nitrophenoxy)methyl)benzonitrile

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 110℃; for 6h;	99.2%

: 106-48-9
4-chloro-phenol

: 612-13-5
2-cyanobenzyl chloride

: 92161-45-0
2-(4-chlorophenoxymethyl)benzonitrile

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 110℃; for 6h;	99%

: 4394-85-8
4-morpholinecarboxaldehyde

: 612-13-5
2-cyanobenzyl chloride

: 37812-33-2
2-(morpholin-4-ylmethyl)benzonitrile

Conditions

Conditions	Yield
With potassium hydroxide In water at 50℃; for 3h; Green chemistry;	99%
With NHC-Pd(II)-Im; sodium hydroxide In water at 50℃; for 3h; Inert atmosphere; Schlenk technique;	98%

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Specification

The o-Cyanobenzylchloride, with the cas registry number 612-13-5, has the IUPAC name of 2-(chloromethyl)benzonitrile. It is a kind of white to light yellow crystal powder with pungent smell. And it is soluble in ethanol, chloroform, acetone, toluene and othe orgainc solvent. Besides, its product categories are including intermediates of dyes and pigments.

The characteristics of this chemical are as follows: (1)ACD/LogP: 1.92; (2)ACD/LogD (pH 5.5): 1.92; (3)ACD/LogD (pH 7.4): 1.92; (4)ACD/BCF (pH 5.5): 17.06; (5)ACD/BCF (pH 7.4): 17.06; (6)ACD/KOC (pH 5.5): 265.11; (7)ACD/KOC (pH 7.4): 265.11; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 23.79; (11)Index of Refraction: 1.551; (12)Molar Refractivity: 40.77 cm³; (13)Molar Volume: 127.8 cm³; (14)Polarizability: 16.16 ×10^-24 cm³; (15)Surface Tension: 44.5 dyne/cm; (16)Density: 1.18 g/cm³; (17)Flash Point: 106.2 °C; (18)Enthalpy of Vaporization: 48.93 kJ/mol; (19)Boiling Point: 252 °C at 760 mmHg; (20)Vapour Pressure: 0.0198 mmHg at 25°C; (21)Exact Mass: 151.018877; (22)MonoIsotopic Mass: 151.018877; (23)Topological Polar Surface Area: 23.8; (24)Heavy Atom Count: 10; (25)Formal Charge: 0; (26)Complexity: 147.

Use of o-cyanobenzylchloride: o-cyanobenzylchloride could react with methanol to produce 2-chloromethyl-benzimidic acid methyl ester; hydrochloride, with the following condition: reagent: HCl; solvent: diethyl ether; reaction time: 6 hours; reaction temp.: 0 - 5 ℃; yield: 96%.

As to its usage, it is widely applied in many ways. It could be used as the organic synthesis intermediate; It could also be used as synthetize the distyryl benzene fluorescent brighteners, such as brightener ER.

In addition, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: C1=CC=C(C(=C1)CCl)C#N
(2)InChI: InChI=1S/C8H6ClN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2
(3)InChIKey: ZSHNOXOGXHXLAV-UHFFFAOYSA-N

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02570,