CAS No.1529-41-5,3-Chlorobenzyl cyanide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1529-41-5
Name:	3-Chlorobenzyl cyanide
Article Data:	19

Formula:	C₈H₆ClN
Molecular Weight:	151.595
Synonyms:	2-(3-Chlorophenyl)ethanenitrile;Acetonitrile, (m-chlorophenyl)-;(m-Chlorophenyl)acetonitrile;
EINECS:	216-213-9
Density:	1.188 g/cm³
Melting Point:	11-13 °C(lit.)
Boiling Point:	270 °C at 760 mmHg
Flash Point:	107.7 °C
Appearance:	Colourless liquid
Hazard Symbols:	T
Risk Codes:	23/24/25-36/37/38
Safety:	36/37/39-45-28
Transport Information:	UN 3276 6.1/PG 1
PSA:	23.79000
LogP:	2.40608

Synthetic route

: 143-33-9
sodium cyanide

: 766-80-3
1-bromomethyl-3-chlorobenzene

: 1529-41-5
3-chloro-benzeneacetonitrile

Conditions

Conditions	Yield
In ethanol at 80℃; for 2h;	87%

: 773837-37-9
sodium cyanide

: 620-20-2
1-Chloro-3-chloromethyl-benzene

: 1529-41-5
3-chloro-benzeneacetonitrile

Conditions

Conditions	Yield
With polyethylene glycol functionalized magnetic dicationic ionic liquid In water for 1h; Reflux; Green chemistry;	86%

: 3-(3-chloro-phenyl)-2-hydroxyimino-propionic acid

: 108-24-7
acetic anhydride

: 1529-41-5
3-chloro-benzeneacetonitrile

: 151-50-8
potassium cyanide

: 766-80-3
1-bromomethyl-3-chlorobenzene

: 1529-41-5
3-chloro-benzeneacetonitrile

: 620-20-2
1-Chloro-3-chloromethyl-benzene

: 1529-41-5
3-chloro-benzeneacetonitrile

: 108-41-8
1-chloro-3-methylbenzene

: 151-50-8
potassium cyanide

: 1529-41-5
3-chloro-benzeneacetonitrile

Conditions

Conditions	Yield
(i) Br2, (irradiation), (ii) /BRN= 4652394/, aq. EtOH; Multistep reaction;

: C8H5(3)HClN

: 1529-41-5
3-chloro-benzeneacetonitrile

Conditions

Conditions	Yield
With piperidine In dimethyl sulfoxide at 25℃; Rate constant;

: C8H5ClNNa

: 1529-41-5
3-chloro-benzeneacetonitrile

Conditions

Conditions	Yield
With methanol In dimethyl sulfoxide at 25℃; Equilibrium constant;

: 14503-42-5
3-chlorobenzyl tosylate

: 13435-20-6
tetraethylammoniumcyanide

: 1529-41-5
3-chloro-benzeneacetonitrile

Conditions

Conditions	Yield
With 1-methyl-4-nitrobenzene In water; acetonitrile at 0℃; Rate constant; kinetic isotope effect (11C/14C and 1H/2H); other solvent, var. temp.;

: 13435-20-6
tetraethylammoniumcyanide

: 139218-48-7
4-Methoxy-benzenesulfonic acid 3-chloro-benzyl ester

: 1529-41-5
3-chloro-benzeneacetonitrile

Conditions

Conditions	Yield
With 1-methyl-4-nitrobenzene In water; acetonitrile at 0℃; Rate constant; kinetic isotope effect (11C/14C and 1H/2H); other solvent, var. temp.;

Raw Materials

766-80-3

151-50-8

14503-42-5

620-20-2

108-41-8

143-33-9

Downstream Products

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Specification

The 2-(3-Chlorophenyl)ethanenitrile is an organic compound with the formula C₈H₆ClN. The IUPAC name of this chemical is 2-(3-Chlorophenyl)acetonitrile. With the CAS registry number 1529-41-5, it is also named as 3-Chlorobenzeneacetonitrile. The product's category is Aromatic Nitriles. Besides, it is colourless liquid, which should be stored in a cool, sealed, dry, well-ventilated place.

Physical properties about 2-(3-Chlorophenyl)ethanenitrile are: (1)ACD/LogP: 2.04; (2)ACD/LogD (pH 5.5): 2.04; (3)ACD/LogD (pH 7.4): 2.04; (4)ACD/BCF (pH 5.5): 21.06; (5)ACD/BCF (pH 7.4): 21.06; (6)ACD/KOC (pH 5.5): 308.29; (7)ACD/KOC (pH 7.4): 308.29; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 23.79 Å²; (11)Index of Refraction: 1.549; (12)Molar Refractivity: 40.61 cm³; (13)Molar Volume: 127.5 cm³; (14)Polarizability: 16.09×10^-24 cm³; (15)Surface Tension: 43.7 dyne/cm; (16)Density: 1.188 g/cm³; (17)Flash Point: 107.7 °C; (18)Enthalpy of Vaporization: 50.81 kJ/mol; (19)Boiling Point: 270 °C at 760 mmHg; (20)Vapour Pressure: 0.00704 mmHg at 25 °C.

Uses of 2-(3-Chlorophenyl)ethanenitrile: it can be used to produce (3-Chlorophenyl)(2-pyridyl)acetonitrile. It will need reagent NaNH₂ and solvent toluene. The yield is about 74%.

When you are using this chemical, please be cautious about it as the following:
It is toxic by inhalation, in contact with skin and if swallowed. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer). In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C8H6ClN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
(2)InChIKey: GTIKLPYCSAMPNG-UHFFFAOYAY
(3)Std. InChI: InChI=1S/C8H6ClN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
(4)Std. InChIKey: GTIKLPYCSAMPNG-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	38mg/kg (38mg/kg)	PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Pesticide Biochemistry and Physiology. Vol. 2, Pg. 95, 1972.
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03833,