CAS No.73289-66-4,2-HYDROXY-6-METHYL-BENZONITRILE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	73289-66-4
Name:	2-HYDROXY-6-METHYL-BENZONITRILE

Formula:	C₈H₇NO
Molecular Weight:	133.15
Synonyms:	2-Hydroxy-6-methylbenzonitrile;
Density:	1.17 g/cm³
Melting Point:	111-112 °C
Boiling Point:	272.3 °C at 760 mmHg
Flash Point:	118.5 °C
PSA:	44.02000
LogP:	1.57228

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Specification

This chemical is called Benzonitrile, 2-hydroxy-6-methyl-, and its systematic name is 2-hydroxy-6-methylbenzonitrile. With the molecular formula of C₈H₇NO, its molecular weight is 133.15. The CAS registry number of this chemical is 73289-66-4.

Other characteristics of the Benzonitrile, 2-hydroxy-6-methyl- can be summarised as followings: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 21.68; (6)ACD/BCF (pH 7.4): 9.48; (7)ACD/KOC (pH 5.5): 313.28; (8)ACD/KOC (pH 7.4): 136.96; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.02 Å²; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 37.47 cm³; (15)Molar Volume: 113.3 cm³; (16)Polarizability: 14.85×10^-24cm³; (17)Surface Tension: 53.4 dyne/cm; (18)Density: 1.17 g/cm³; (19)Flash Point: 118.5 °C; (20)Enthalpy of Vaporization: 53.12 kJ/mol; (21)Boiling Point: 272.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00367 mmHg at 25°C.

Production method of this chemical: The Benzonitrile, 2-hydroxy-6-methyl- could be obtained by the reactants of 2-bromo-3-methyl-phenol and hydrogen cyanide; copper(1+) salt. This reaction needs the solvent of dimethylformamide. The yield is 94 %. In addition, this reaction should be taken for 4 hours. The other condition is heating.

Uses of this chemical: The 2-Hydroxy-6-methylacetophenone could be obtained by the reactants of methylmagnesium bromide and Benzonitrile, 2-hydroxy-6-methyl-. This reaction needs the solvent of tetrahydrofuran. The yield is 67 %. This reaction should be taken for 72 hours at the temperature of 50 °C.

You can still convert the following datas into molecular structure:
1.SMILES: N#Cc1c(C)cccc1O
2.InChI: InChI=1/C8H7NO/c1-6-3-2-4-8(10)7(6)5-9/h2-4,10H,1H3
3.InChIKey: YQVKRULJRQDXJA-UHFFFAOYAD