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1H-Imidazole-2-methanol,hydrochloride (1:1)

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Name

1H-Imidazole-2-methanol,hydrochloride (1:1)

EINECS N/A
CAS No. 116177-22-1 Density 1.311 g/cm3
PSA 48.91000 LogP 0.70400
Solubility N/A Melting Point 118-120 °C
Formula C4H6N2O.ClH Boiling Point 388.1 °C at 760 mmHg
Molecular Weight 134.565 Flash Point 188.5 °C
Transport Information N/A Appearance N/A
Safety 26-39 Risk Codes  Xi:Irritant;
Molecular Structure Molecular Structure of 116177-22-1 (1H-IMIDAZOL-2-YLMETHANOL HYDROCHLORIDE) Hazard Symbols IrritantXi
Synonyms

1H-Imidazole-2-methanol,monohydrochloride (9CI);

 

1H-Imidazole-2-methanol,hydrochloride (1:1) 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

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