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14659-11-1
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Basic Information
CAS No.: 14659-11-1
Name: 5-(4-Bromo-phenyl)-[1,2]dithiole-3-thione
Article Data: 4
Molecular Structure:
Molecular Structure of 14659-11-1 (5-(4-Bromo-phenyl)-[1,2]dithiole-3-thione)
Formula: C9H5BrS3
Molecular Weight: 289.235
Synonyms: 3H-1,2-Dithiole-3-thione, 5-(p-bromophenyl)-(7CI,8CI);1,2-Dithiole-3-thione,5-(p-bromophenyl)- (6CI);
Density: 1.8 g/cm3
Melting Point: 129 °C
Boiling Point: 404.7 °C at 760 mmHg
Flash Point: 198.6 °C
PSA: 88.57000
LogP: 4.96860
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Specification

The 3H-1, 2-Dithiole-3-thione, 5-(4-bromophenyl)-, with the CAS registry number 14659-11-1, is also known as 5-(4-Bromo-phenyl)-[1, 2]dithiole-3-thione. This chemical's molecular formula is C9H5BrS3 and molecular weight is 289.235. What's more, its systematic name is 5-(4-Bromophenyl)-3H-1, 2-dithiole-3-thione.

Physical properties about 3H-1, 2-Dithiole-3-thione, 5-(4-bromophenyl)- are: (1)ACD/LogP: 4.33; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 0; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 82.69 Å2; (7)Index of Refraction: 1.81; (8)Molar Refractivity: 69.14 cm3; (9)Molar Volume: 160.2 cm3; (10)Polarizability: 27.41×10-24 cm3; (11)Surface Tension: 81 dyne/cm; (12)Density: 1.8 g/cm3; (13)Flash Point: 198.6 °C; (14)Enthalpy of Vaporization: 63.06 kJ/mol; (15)Boiling Point: 404.7 °C at 760 mmHg; (16)Vapour Pressure: 2.17E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc2ccc(C=1SSC(=S)C=1)cc2
(2) InChI: InChI=1/C9H5BrS3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H
(3) InChIKey: MHNGECZIVWUASC-UHFFFAOYAP