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76047-52-4

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Basic Information
CAS No.: 76047-52-4
Name: 2-[(PHENYLTHIO)METHYL]-2-CYCLOPENTEN-1-ONE
Article Data: 7
Molecular Structure:
Molecular Structure of 76047-52-4 (2-[(PHENYLTHIO)METHYL]-2-CYCLOPENTEN-1-ONE)
Formula: C12H12OS
Molecular Weight: 204.29
Synonyms: 2-((Phenylthio)methyl)-2-cyclopenten-1-one;
Density: 1.17 g/cm3
Boiling Point: 353.4 °C at 760 mmHg
Flash Point: 177.9 °C
PSA: 42.37000
LogP: 3.06800
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Specification

The 2-Cyclopenten-1-one, 2-[(phenylthio)methyl]-, with the CAS registry number 76047-52-4, is also known as 2-((Phenylthio)methyl)-2-cyclopenten-1-one. It belongs to the product categories of C11 to C12; Carbonyl Compounds; Ketones. This chemical's molecular formula is C12H12OS and molecular weight is 204.29. What's more, its systematic name is 2-[(Phenylsulfanyl)methyl]cyclopent-2-en-1-one.

Physical properties about 2-Cyclopenten-1-one, 2-[(phenylthio)methyl]- are: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 2.43; (5)ACD/BCF (pH 5.5): 41.5; (6)ACD/BCF (pH 7.4): 41.5; (7)ACD/KOC (pH 5.5): 500.98; (8)ACD/KOC (pH 7.4): 500.98; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.37 Å2; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 60.3 cm3; (15)Molar Volume: 174.2 cm3; (16)Polarizability: 23.9×10-24 cm3; (17)Surface Tension: 46.8 dyne/cm; (18)Density: 1.17 g/cm3; (19)Flash Point: 177.9 °C; (20)Enthalpy of Vaporization: 59.83 kJ/mol; (21)Boiling Point: 353.4 °C at 760 mmHg; (22)Vapour Pressure: 3.59E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1\C(=C/CC1)CSc2ccccc2
(2) InChI: InChI=1/C12H12OS/c13-12-8-4-5-10(12)9-14-11-6-2-1-3-7-11/h1-3,5-7H,4,8-9H2
(3) InChIKey: HUDFUXLPNGIURP-UHFFFAOYAY