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Benzonitrile,2-chloro-6-methyl-

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Name

Benzonitrile,2-chloro-6-methyl-

EINECS 229-499-5
CAS No. 6575-09-3 Density 1.19 g/cm3
PSA 23.79000 LogP 2.52008
Solubility N/A Melting Point 79-81 °C
Formula C8H6ClN Boiling Point 241.1 °C at 760 mmHg
Molecular Weight 151.595 Flash Point 110.1 °C
Transport Information N/A Appearance light cream to light brown fine crystalline powder
Safety 23 Risk Codes  Xn:Harmful;
Molecular Structure Molecular Structure of 6575-09-3 (2-CHLORO-6-METHYLBENZONITRILE) Hazard Symbols HarmfulXn
Synonyms

o-Tolunitrile,6-chloro- (6CI,7CI,8CI);1-Cyano-2-chloro-6-methylbenzene;2-Chloro-6-methylbenzonitrile;2-Cyano-3-chlorotoluene;6-Chloro-2-methylbenzonitrile;NSC 80657;

Article Data 7

Benzonitrile,2-chloro-6-methyl- Specification

The Benzonitrile,2-chloro-6-methyl- is an organic compound with the formula C8H6ClN. The IUPAC name of this chemical is 2-Chloro-6-methylbenzonitrile. With the CAS registry number 6575-09-3, it is also named as 2-Cyano-3-chlorotoluene and o-Tolunitrile, 6-chloro-. In addition, the molecular weight is 151.59. It belongs to the product category of Aromatic Nitriles. Its EINECS registry number is 229-499-5.

Physical properties about Benzonitrile,2-chloro-6-methyl- are: (1)ACD/LogP: 2.68; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.68; (4)ACD/LogD (pH 7.4): 2.68; (5)ACD/BCF (pH 5.5): 63.66; (6)ACD/BCF (pH 7.4): 63.66; (7)ACD/KOC (pH 5.5): 680.45; (8)ACD/KOC (pH 7.4): 680.45; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 40.77 cm3; (15)Molar Volume: 127.3 cm3; (16)Polarizability: 16.16×10-24 cm3; (17)Surface Tension: 44.2 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 110.1 °C; (20)Enthalpy of Vaporization: 47.8 kJ/mol; (21)Boiling Point: 241.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0367 mmHg at 25 °C.

Uses of Benzonitrile,2-chloro-6-methyl-: it can be used to produce other chemicals. For example, it is used to produce 2-chloro-6-cyanobenzyl bromide. The reaction occurs with reagents N-bromosuccinimide and azoisobutyronitrile and other condition of heating for 3 hours. The solvent of this chemical is CCl4. The yield is 46 %. The reaction equation is as followed:

Benzonitrile,2-chloro-6-methyl- cab be used to produce 2-chloro-6-cyanobenzyl bromide.

When you are dealing with this chemical, you should be very careful. This chemical is harmful by inhalation and in contact with skin and may cause damage to health. In addition, you should not breathe gas, fumes, vapour and spray.

You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1c(cccc1Cl)C
(2) InChI: InChI=1/C8H6ClN/c1-6-3-2-4-8(9)7(6)5-10/h2-4H,1H3
(3) InChIKey: WQWQHJNUHQEGTN-UHFFFAOYAF

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