CAS No.50712-70-4,5-Chloro-2-methylbenzonitrile Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	50712-70-4
Name:	5-Chloro-2-methylbenzonitrile

Formula:	C₈H₆ClN
Molecular Weight:	151.595
Synonyms:	4-Chloro-2-cyanotoluene;5-Chloro-2-methylbenzonitrile;5-chloro-2-methyl-benzenecarbonitrile;
Density:	1.19 g/cm³
Melting Point:	43-45 °C
Boiling Point:	229 °C at 760 mmHg
Flash Point:	88.9 °C
Hazard Symbols:	Xi
Risk Codes:	20/21/22-36/37/38-36
Safety:	26-36/37/39
PSA:	23.79000
LogP:	2.52008

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Specification

The CAS register number of 5-Chloro-2-methylbenzonitrile is 50712-70-4. It also can be called as 5-chloro-2-methyl-benzenecarbonitrile and the IUPAC name about this chemical is 5-chloro-2-methylbenzonitrile. The molecular formula about this chemical is C₈H₆ClN and the molecular weight is 151.59. It belongs to the following product categories which include Aromatic Nitriles; C₈ to C₉; Cyanides/Nitriles; Nitrogen Compounds and so on.

Physical properties about 5-Chloro-2-methylbenzonitrile are: (1)ACD/LogP: 2.81; (2)ACD/LogD (pH 5.5): 2.81; (3)ACD/LogD (pH 7.4): 2.81; (4)ACD/BCF (pH 5.5): 80.48; (5)ACD/BCF (pH 7.4): 80.48; (6)ACD/KOC (pH 5.5): 804.82; (7)ACD/KOC (pH 7.4): 804.82; (8)#H bond acceptors: 1; (9)Polar Surface Area: 23.79 Å²; (10)Index of Refraction: 1.553; (11)Molar Refractivity: 40.77 cm³; (12)Molar Volume: 127.3 cm³; (13)Polarizability: 16.16x10^-24cm³; (14)Surface Tension: 44.2 dyne/cm; (15)Density: 1.19 g/cm³; (16)Flash Point: 88.9 °C; (17)Enthalpy of Vaporization: 46.56 kJ/mol; (18)Boiling Point: 229 °C at 760 mmHg; (19)Vapour Pressure: 0.0713 mmHg at 25 °C.

Uses of 5-Chloro-2-methylbenzonitrile: it can be used to produce 7-chloro-3-pyridin-2-yl-isoquinolin-1-ylamine with pyridine-2-carbonitrile. This reaction will need reagent of KH₂ and solvent of liquid ammonia, tetrahydrofuran. The reaction time is 16 hours with reaction temperature of -33 °C. The yield is about 30%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. If you want to use it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(C#N)c(cc1)C
(2)InChI: InChI=1/C8H6ClN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,1H3
(3)InChIKey: HFBZPKYQUFLCEL-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H6ClN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,1H3
(5)Std. InChIKey: HFBZPKYQUFLCEL-UHFFFAOYSA-N