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31317-14-3

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Basic Information
CAS No.: 31317-14-3
Name: 1,2-DIMETHYLDIBENZOTHIOPHENE
Article Data: 1
Molecular Structure:
Molecular Structure of 31317-14-3 (1,2-DIMETHYLDIBENZOTHIOPHENE)
Formula: C14H12S
Molecular Weight: 212.315
Synonyms: 1,2-Dimethyldibenzothiophene;1,2-dimethyldibenzo[b,d]thiophene;
Density: 1.181 g/cm3
Boiling Point: 369.4 °C at 760 mmHg
Flash Point: 132.3 °C
PSA: 28.24000
LogP: 4.67130
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Specification

The CAS register number of Dibenzothiophene,1,2-dimethyl- is 31317-14-3. It also can be called as Dimethyldibenzothiophene and the systematic name about this chemical is 1,2-dimethyldibenzo[b,d]thiophene. The molecular formula about this chemical is C14H12S and the molecular weight is 212.31.

Physical properties about Dibenzothiophene,1,2-dimethyl- are: (1)ACD/LogP: 5.30; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.3; (4)ACD/LogD (pH 7.4): 5.3; (5)ACD/BCF (pH 5.5): 6282.28; (6)ACD/BCF (pH 7.4): 6282.28; (7)ACD/KOC (pH 5.5): 18208.91; (8)ACD/KOC (pH 7.4): 18208.91; (9)Polar Surface Area: 28.24Å2; (10)Index of Refraction: 1.706; (11)Molar Refractivity: 69.97 cm3; (12)Molar Volume: 179.6 cm3; (13)Polarizability: 27.73x10-24cm3; (14)Surface Tension: 48.1 dyne/cm; (15)Flash Point: 132.3 °C; (16)Enthalpy of Vaporization: 59.2 kJ/mol; (17)Boiling Point: 369.4 °C at 760 mmHg; (18)Vapour Pressure: 2.52E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: s2c1ccccc1c3c2ccc(c3C)C
(2)InChI: InChI=1/C14H12S/c1-9-7-8-13-14(10(9)2)11-5-3-4-6-12(11)15-13/h3-8H,1-2H3
(3)InChIKey: AXDZBUZLJGBONR-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C14H12S/c1-9-7-8-13-14(10(9)2)11-5-3-4-6-12(11)15-13/h3-8H,1-2H3
(5)Std. InChIKey: AXDZBUZLJGBONR-UHFFFAOYSA-N