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98412-23-8

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Basic Information
CAS No.: 98412-23-8
Name: (1-Benzyl-2-sulfanyl-1h-imidazol-5-yl)methanol
Article Data: 11
Molecular Structure:
Molecular Structure of 98412-23-8 ((1-Benzyl-2-sulfanyl-1h-imidazol-5-yl)methanol)
Formula: C11H12N2OS
Molecular Weight: 220.295
Synonyms: (1-benzyl-2-sulphanyl-1H-imidazol-5-yl)methanol;
Density: 1.34 g/cm3
Melting Point: 238 °C
Boiling Point: 388.4 °C at 760 mmHg
Flash Point: 188.7 °C
Hazard Symbols: Xi
Risk Codes: 36
Safety: 26
PSA: 76.85000
LogP: 1.71240
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Specification

The (1-Benzyl-2-sulfanyl-1h-imidazol-5-yl)methanol, with its CAS registry number 98412-23-8, has the systematic name of 1-benzyl-5-(hydroxymethyl)-1,3-dihydro-2H-imidazole-2-thione. And it has the molecular formula of C11H12N2OS and the molecular weight of 220.29. When store it, you should keep it in the dry and well-ventilated place.

The characteristics of (1-Benzyl-2-sulfanyl-1h-imidazol-5-yl)methanol are as follows: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.82; (4)ACD/LogD (pH 7.4): 1.82; (5)ACD/BCF (pH 5.5): 14.23; (6)ACD/BCF (pH 7.4): 14.23; (7)ACD/KOC (pH 5.5): 232.85; (8)ACD/KOC (pH 7.4): 232.84; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 47.8 Å2; (13)Index of Refraction: 1.705; (14)Molar Refractivity: 63.72 cm3; (15)Molar Volume: 163.7 cm3; (16)Polarizability: 25.26 ×0-24cm3; (17)Surface Tension: 71.6 dyne/cm; (18)Density: 1.34 g/cm3; (19)Flash Point: 188.7 °C; (20)Enthalpy of Vaporization: 67.25 kJ/mol; (21)Boiling Point: 388.4 °C at 760 mmHg ; (22)Vapour Pressure: 9.95E-07 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:S=C1N(\C(=C/N1)CO)Cc2ccccc2
(2)InChI:InChI=1/C11H12N2OS/c14-8-10-6-12-11(15)13(10)7-9-4-2-1-3-5-9/h1-6,14H,7-8H2,(H,12,15)
(3)InChIKey:IIQWCVZBUKMFBS-UHFFFAOYAS
(4)Std. InChI:InChI=1S/C11H12N2OS/c14-8-10-6-12-11(15)13(10)7-9-4-2-1-3-5-9/h1-6,14H,7-8H2,(H,12,15) 
(5)Std. InChIKey:IIQWCVZBUKMFBS-UHFFFAOYSA-N