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82799-46-0

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Basic Information
CAS No.: 82799-46-0
Name: 2-dodecyl-9H-thioxanthen-9-one
Molecular Structure:
Molecular Structure of 82799-46-0 (2-dodecyl-9H-thioxanthen-9-one)
Formula: C25H32OS
Molecular Weight: 380.594
Synonyms: 2-Dodecylthioxanthone;2-Dodecyl-9H-thioxanthen-9-one;
EINECS: 280-043-1
Density: 1.057 g/cm3
Boiling Point: 517.3 °C at 760 mmHg
Flash Point: 281.3 °C
PSA: 45.31000
LogP: 7.87810
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Specification

The 9H-Thioxanthen-9-one,2-dodecyl-, with the CAS registry number 82799-46-0, is also known as 2-Dodecylthioxanthone. This chemical's molecular formula is C25H32OS and molecular weight is 380.59. What's more, its systematic name is 2-Dodecyl-9H-thioxanthen-9-one and its EINECS number is 280-043-1.

Physical properties of 9H-Thioxanthen-9-one,2-dodecyl- are: (1)ACD/LogP: 10.30; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.29; (4)ACD/LogD (pH 7.4): 10.29; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 9493796; (8)ACD/KOC (pH 7.4): 9493796; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 42.37 Å2; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 117.96 cm3; (15)Molar Volume: 359.9 cm3; (16)Polarizability: 46.76×10-24 cm3; (17)Surface Tension: 42.8 dyne/cm; (18)Density: 1.057 g/cm3; (19)Flash Point: 281.3 °C; (20)Enthalpy of Vaporization: 78.96 kJ/mol; (21)Boiling Point: 517.3 °C at 760 mmHg; (22)Vapour Pressure: 8.3E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1c3c(Sc2c1cc(cc2)CCCCCCCCCCCC)cccc3
(2)InChI: InChI=1S/C25H32OS/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-24-22(19-20)25(26)21-15-12-13-16-23(21)27-24/h12-13,15-19H,2-11,14H2,1H3
(3)InChIKey: JSLWEMZSKIWXQB-UHFFFAOYSA-N