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CAS No.: | 13679-64-6 |
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Name: | 3-VINYLTHIOPHENE |
Molecular Structure: | |
Formula: | C6H6S |
Molecular Weight: | 110.18 |
Synonyms: | Thiophene,3-vinyl- (6CI,7CI,8CI);3-Vinylthiophene; |
Density: | 1.05 g/cm3 |
Boiling Point: | 151.7 °C at 760 mmHg |
Flash Point: | 29.2 °C |
PSA: | 28.24000 |
LogP: | 2.39110 |
The Thiophene, 3-ethenyl-, with CAS registry number 13679-64-6, has the systematic name of 3-ethenylthiophene. Besides this, it is also called 3-Vinylthiophene. Its molecular weight is 110.1768. And the chemical formula of this chemical is C6H6S.
Physical properties of Thiophene, 3-ethenyl-: (1)ACD/LogP: 2.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.5; (4)ACD/LogD (pH 7.4): 2.5; (5)ACD/BCF (pH 5.5): 46.37; (6)ACD/BCF (pH 7.4): 46.37; (7)ACD/KOC (pH 5.5): 542.35; (8)ACD/KOC (pH 7.4): 542.35; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 28.24 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 35.56 cm3; (15)Molar Volume: 104.8 cm3; (16)Polarizability: 14.09×10-24cm3; (17)Surface Tension: 35.1 dyne/cm; (18)Density: 1.05 g/cm3; (19)Flash Point: 29.2 °C; (20)Enthalpy of Vaporization: 37.25 kJ/mol; (21)Boiling Point: 151.7 °C at 760 mmHg; (22)Vapour Pressure: 4.62 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: s1ccc(\C=C)c1
(2)InChI: InChI=1/C6H6S/c1-2-6-3-4-7-5-6/h2-5H,1H2
(3)InChIKey: BOJMHHBWYPDQQH-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C6H6S/c1-2-6-3-4-7-5-6/h2-5H,1H2
(5)Std. InChIKey: BOJMHHBWYPDQQH-UHFFFAOYSA-N