Name: 1H-IMIDAZOL-2-YLMETHANOL HYDROCHLORIDE
SKU: 116177-22-1

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Basic Information

Molecular Structure:
CAS No.:	116177-22-1
Name:	1H-IMIDAZOL-2-YLMETHANOL HYDROCHLORIDE

Formula:	C₄H₆N₂O.ClH
Molecular Weight:	134.565
Synonyms:	1H-Imidazole-2-methanol,monohydrochloride (9CI);
Density:	1.311 g/cm³
Melting Point:	118-120 °C
Boiling Point:	388.1 °C at 760 mmHg
Flash Point:	188.5 °C
Hazard Symbols:	Xi
Risk Codes:	Xi:Irritant; "> Xi:Irritant;
Safety:	26-39
PSA:	48.91000
LogP:	0.70400

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Specification

The 1H-Imidazole-2-methanol,hydrochloride (1:1), with its CAS registry number 116177-22-1, has the systematic name of 1H-imidazol-2-ylmethanol hydrochloride. With the molecular foumula of C₄H₇ClN₂O, its formula weight is 134.56. When you are dealing with it, you should be careful. This chemical is irritant which may cause inflammation to the skin or other mucous membranes.

The characteristics of 1H-Imidazole-2-methanol,hydrochloride (1:1) are as follows: (1)ACD/LogP: -1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.72; (4)ACD/LogD (pH 7.4): -1.34; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 3.71; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 27.05 Å²; (13)Flash Point: 188.5 °C; (14)Enthalpy of Vaporization: 67.21 kJ/mol; (15)Boiling Point: 388.1 °C at 760 mmHg; (16)Vapour Pressure: 1.02E-06 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:Cl.OCc1nccn1
(2)InChI:InChI=1/C4H6N2O.ClH/c7-3-4-5-1-2-6-4;/h1-2,7H,3H2,(H,5,6);1H
(3)InChIKey:FEORNCWZOSTSRO-UHFFFAOYAB
(4)Std. InChI:InChI=1S/C4H6N2O.ClH/c7-3-4-5-1-2-6-4;/h1-2,7H,3H2,(H,5,6);1H
(5)Std. InChIKey:FEORNCWZOSTSRO-UHFFFAOYSA-N