CAS No.66473-10-7,5-Heptyl-1,3,4-oxadiazole-2(3H)-thione Suppliers

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Basic Information

Molecular Structure:
CAS No.:	66473-10-7
Name:	5-Heptyl-1,3,4-oxadiazole-2(3H)-thione

Formula:	C₉H₁₆N₂OS
Molecular Weight:	200.30
Synonyms:	D2-1,3,4-Oxadiazoline-5-thione,2-heptyl- (6CI);2-(1-Heptyl)-5-mercapto-1,3,4-oxadiazole;2-Mercapto-5-heptyl-1,3,4-oxadiazole;2-Mercapto-5-heptyloxadiazole;5-heptyl-1,3,4-oxadiazole-2-thiol;
EINECS:	266-377-0
Density:	1.16 g/cm³
Boiling Point:	247.4 °C at 760 mmHg
Flash Point:	103.4 °C
PSA:	77.72000
LogP:	2.87120

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Specification

The CAS register number of 1,3,4-Oxadiazole-2(3H)-thione,5-heptyl- is 66473-10-7. It also can be called as 5-Heptyl-1,3,4-oxadiazole-2(3H)-thione and the IUPAC name about this chemical is 5-heptyl-3H-1,3,4-oxadiazole-2-thione. The molecular formula about this chemical is C₉H₁₆N₂OS and the molecular weight is 200.30.

Physical properties about 1,3,4-Oxadiazole-2(3H)-thione,5-heptyl- are: (1)ACD/LogP: 2.58; (2)ACD/LogD (pH 5.5): 2.57; (3)ACD/LogD (pH 7.4): 2.09; (4)ACD/BCF (pH 5.5): 52.42; (5)ACD/BCF (pH 7.4): 17.34; (6)ACD/KOC (pH 5.5): 587.7; (7)ACD/KOC (pH 7.4): 194.42; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 56.92Å²; (12)Index of Refraction: 1.563; (13)Molar Refractivity: 56.1 cm³; (14)Molar Volume: 172.6 cm³; (15)Polarizability: 22.24x10^-24cm³; (16)Surface Tension: 37.4 dyne/cm; (17)Enthalpy of Vaporization: 48.45 kJ/mol; (18)Boiling Point: 247.4 °C at 760 mmHg; (19)Vapour Pressure: 0.0258 mmHg at 25°C.

Uses of 1,3,4-Oxadiazole-2(3H)-thione,5-heptyl-: it can be used to produce 2-(5-heptyl-[1,3,4]oxadiazol-2-ylsulfanyl)-[1,4]naphthoquinone with [1,4]naphthoquinone. This reaction will need reagent neutral alumina. The yield is about 75%. This reaction needs microwave irradiation.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1O\C(=N/N1)CCCCCCC
(2)InChI: InChI=1/C9H16N2OS/c1-2-3-4-5-6-7-8-10-11-9(13)12-8/h2-7H2,1H3,(H,11,13)
(3)InChIKey: XDBMHZSJUYNNQP-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C9H16N2OS/c1-2-3-4-5-6-7-8-10-11-9(13)12-8/h2-7H2,1H3,(H,11,13)
(5)Std. InChIKey: XDBMHZSJUYNNQP-UHFFFAOYSA-N