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33945-86-7

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Basic Information
CAS No.: 33945-86-7
Name: (3Z)-pent-3-enoic acid
Article Data: 9
Molecular Structure:
Molecular Structure of 33945-86-7 ((3Z)-pent-3-enoic acid)
Formula: C9H8OS
Molecular Weight: 164.228
Synonyms: 2-Methylbenzo[b]thiophene 1-oxide;
Density: 1.326 g/cm3
Boiling Point: 373.781 °C at 760 mmHg
Flash Point: 179.857 °C
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Specification

The Benzo[b]thiophene, 2-methyl-,1-oxide, with the CAS registry number 33945-86-7, is also known as 2-Methylbenzo[b]thiophene 1-oxide. This chemical's molecular formula is C9H8OS and molecular weight is 164.2242. What's more, its systematic name is called 2-Methyl-1-benzothiophene 1-oxide.

Physical properties about Benzo[b]thiophene, 2-methyl-,1-oxide are: (1)ACD/LogP: 1.19; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 18; (6)ACD/BCF (pH 7.4): 18; (7)ACD/KOC (pH 5.5): 272; (8)ACD/KOC (pH 7.4): 272; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 36.28 Å2; (13)Index of Refraction: 1.686; (14)Molar Refractivity: 47.147 cm3; (15)Molar Volume: 123.87 cm3; (16)Polarizability: 18.691×10-24 cm3; (17)Surface Tension: 63.306 dyne/cm; (18)Density: 1.326 g/cm3; (19)Flash Point: 179.857 °C; (20)Enthalpy of Vaporization: 59.671 kJ/mol; (21)Boiling Point: 373.781 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: C\C2=C\c1ccccc1S2=O
(2) InChI: InChI=1/C9H8OS/c1-7-6-8-4-2-3-5-9(8)11(7)10/h2-6H,1H3
(3) InChIKey: VFLOQABPXXBZGJ-UHFFFAOYAJ