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84255-38-9

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Basic Information
CAS No.: 84255-38-9
Name: 2-heptadecyl-1H-imidazole-4-carbodithioic acid
Molecular Structure:
Molecular Structure of 84255-38-9 (2-heptadecyl-1H-imidazole-4-carbodithioic acid)
Formula: C21H38N2S2
Molecular Weight: 382.66982
Synonyms: 1H-Imidazole-4-carbodithioicacid, 2-heptadecyl- (9CI);2-Heptadecylimidazole-4-dithiocarboxylic acid;2-n-Heptadecylimidazole-4-dithiocarboxylic acid;
EINECS: 282-587-5
Density: 1.011 g/cm3
Boiling Point: 533.5 °C at 760 mmHg
Flash Point: 276.5 °C
PSA: 99.57000
LogP: 7.42890
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    2-HEPTADECYL-1H-IMIDAZOLE-4-CARBODITHIOIC ACIDAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The 1H-Imidazole-5-carbodithioicacid, 2-heptadecyl-, with the CAS registry number 84255-38-9, is also known as 2-n-Heptadecylimidazole-4-dithiocarboxylic acid. Its EINECS registry number is 282-587-5. This chemical's molecular formula is C21H38N2S2 and molecular weight is 382.66982. What's more, its systematic name and its IUPAC name are the same which is called 2-Heptadecyl-1H-imidazole-5-carbodithioic acid.

Physical properties about 1H-Imidazole-5-carbodithioicacid, 2-heptadecyl- are: (1)ACD/LogP: 8.63; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.01; (4)ACD/LogD (pH 7.4): 5.51; (5)ACD/BCF (pH 5.5): 5101.91; (6)ACD/BCF (pH 7.4): 1636.2; (7)ACD/KOC (pH 5.5): 2827.32; (8)ACD/KOC (pH 7.4): 906.73; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 75.21 Å2; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 118.37 cm3; (15)Molar Volume: 378.3 cm3; (16)Surface Tension: 43.7 dyne/cm; (17)Density: 1.011 g/cm3; (18)Flash Point: 276.5 °C; (19)Enthalpy of Vaporization: 77.91 kJ/mol; (20)Boiling Point: 533.5 °C at 760 mmHg; (21)Vapour Pressure: 6.34E-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C(S)c1cnc(n1)CCCCCCCCCCCCCCCCC
(2) InChI: InChI=1/C21H38N2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-22-18-19(23-20)21(24)25/h18H,2-17H2,1H3,(H,22,23)(H,24,25)
(3) InChIKey: LSLHHVSRCDKRKB-UHFFFAOYAM