- 3-Chlorobenzyl alcohol
- 3-Chlorobenzyl bromide
- 3-Chlorobenzyl Chloride
- 3-Chlorobenzyl cyanide
- 3-Chlorobenzylamine
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Cas Database |
| Name |
3-Chlorobenzyl cyanide |
EINECS | 216-213-9 |
| CAS No. | 1529-41-5 | Density | 1.188 g/cm3 |
| PSA | 23.79000 | LogP | 2.40608 |
| Solubility | N/A | Melting Point |
11-13 °C(lit.) |
| Formula | C8H6ClN | Boiling Point | 270 °C at 760 mmHg |
| Molecular Weight | 151.595 | Flash Point | 107.7 °C |
| Transport Information | UN 3276 6.1/PG 1 | Appearance | Colourless liquid |
| Safety | 36/37/39-45-28 | Risk Codes | 23/24/25-36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 T
|
| Synonyms |
2-(3-Chlorophenyl)ethanenitrile;Acetonitrile, (m-chlorophenyl)-;(m-Chlorophenyl)acetonitrile; |
Article Data | 19 |
3-Chlorobenzyl cyanide Synthetic route
| 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 | Yield |
|---|---|
| With polyethylene glycol functionalized magnetic dicationic ionic liquid In water for 1h; Reflux; Green chemistry; | 86% |
| Conditions | Yield |
|---|---|
| (i) Br2, (irradiation), (ii) /BRN= 4652394/, aq. EtOH; Multistep reaction; |
- 1529-41-5
3-chloro-benzeneacetonitrile
| Conditions | Yield |
|---|---|
| With piperidine In dimethyl sulfoxide at 25℃; Rate constant; |
- 1529-41-5
3-chloro-benzeneacetonitrile
| 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 | 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 | 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.; |
3-Chlorobenzyl cyanide 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%.
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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, |
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