CAS No.76631-46-4,4-(2,3-DIMETHYL-BENZYL)-1H-IMIDAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	76631-46-4
Name:	4-(2,3-DIMETHYL-BENZYL)-1H-IMIDAZOLE

Formula:	C₁₂H₁₄N₂
Molecular Weight:	186.257
Synonyms:	1H-Imidazole,4-[(2,3-dimethylphenyl)methyl]- (9CI);Detomidine;MPV 252AII;5-(2,3-dimethylbenzyl)-1H-imidazole;Domosedan;(R)-4-[1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole hydrochloride;1H-Imidazole, 4-((2,3-dimethylphenyl)methyl)-;4-(2,3-Dimethylbenzyl)imidazol;4-(2',3'-Dimethylbenzyl)imidazole;4-(2,3-Dimethylbenzyl)imidazole;4-[(2,3-Dimethylphenyl)methyl]-1H-imidazole;
Density:	1.077 g/cm³
Melting Point:	114-116°
Boiling Point:	386.5 °C at 760 mmHg
Flash Point:	200.6 °C
Appearance:	White crystalline powder
PSA:	28.68000
LogP:	2.61730

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Specification

The 1H-Imidazole,5-[(2,3-dimethylphenyl)methyl]-, with the CAS registry number 76631-46-4, has the systematic name of 5-(2,3-dimethylbenzyl)-1H-imidazole. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₁₂H₁₄N₂.

The characteristics of 1H-Imidazole,5-[(2,3-dimethylphenyl)methyl]- are as followings: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.91; (4)ACD/LogD (pH 7.4): 2.43; (5)ACD/BCF (pH 5.5): 1.05; (6)ACD/BCF (pH 7.4): 34.67; (7)ACD/KOC (pH 5.5): 10.83; (8)ACD/KOC (pH 7.4): 357.52; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.82 Å²; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 57.74 cm³; (15)Molar Volume: 172.9 cm³; (16)Polarizability: 22.89×10^-24cm³; (17)Surface Tension: 44.7 dyne/cm; (18)Density: 1.077 g/cm³; (19)Flash Point: 200.6 °C; (20)Enthalpy of Vaporization: 61.06 kJ/mol; (21)Boiling Point: 386.5 °C at 760 mmHg; (22)Vapour Pressure: 7.83E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n1cc(nc1)Cc2c(c(ccc2)C)C
(2)InChI: InChI=1/C12H14N2/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h3-5,7-8H,6H2,1-2H3,(H,13,14)
(3)InChIKey: RHDJRPPFURBGLQ-UHFFFAOYAM