Name: 3-CHLORO-4-METHYLBENZONITRILE
SKU: 21423-81-4

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Basic Information

Molecular Structure:
CAS No.:	21423-81-4
Name:	3-CHLORO-4-METHYLBENZONITRILE
Article Data:	10

Formula:	C₈H₆ClN
Molecular Weight:	151.595
Synonyms:	3-Chloro-4-methylaminobenzoate;3-Chloro-p-tolunitrile;3-Chloro-4-methylbenzonitrile;p-Tolunitrile,3-chloro- (8CI);2-Chloro-4-cyanotoluene;
EINECS:	244-381-3
Density:	1.19g/cm³
Melting Point:	45-48 °C(lit.)
Boiling Point:	238.111 °C at 760 mmHg
Flash Point:	83.889 °C
Appearance:	white to light yellow crystal powder
Hazard Symbols:	Xi
Risk Codes:	11
Safety:	36
Transport Information:	UN 1325 4.1/PG 2
PSA:	23.79000
LogP:	2.52008

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Specification

The Benzonitrile,3-chloro-4-methyl-, with CAS registry number 21423-81-4, belongs to the following product category: Aromatic Nitriles. It has the systematic name of 3-chloro-4-methylbenzonitrile. This chemical is a kind of white to light yellow crystal powder. When use this chemical, wear suitable protective clothing. What's more, its EINECS is 244-381-3.

Physical properties of Benzonitrile,3-chloro-4-methyl-: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.901; (4)ACD/LogD (pH 7.4): 2.901; (5)ACD/BCF (pH 5.5): 94.278; (6)ACD/BCF (pH 7.4): 94.278; (7)ACD/KOC (pH 5.5): 901.347; (8)ACD/KOC (pH 7.4): 901.347; (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: 40.771 cm³; (15)Molar Volume: 127.355 cm³; (16)Polarizability: 16.163×10^-24cm³; (17)Surface Tension: 44.229 dyne/cm; (18)Density: 1.19 g/cm³; (19)Flash Point: 83.889 °C; (20)Enthalpy of Vaporization: 47.496 kJ/mol; (21)Boiling Point: 238.111 °C at 760 mmHg; (22)Vapour Pressure: 0.043 mmHg at 25°C.

Uses of Benzonitrile,3-chloro-4-methyl-: it can be used to produce 3-chloro-4-methyl-benzoic acid. This reaction will need reagent KOH-solution.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(cc1Cl)C#N
(2)InChI: InChI=1/C8H6ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
(3)InChIKey: INEMHABDFCKBID-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C8H6ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
(5)Std. InChIKey: INEMHABDFCKBID-UHFFFAOYSA-N