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| CAS No.: | 620-94-0 |
|---|---|
| Name: | di-p-tolyl sulphide |
| Molecular Structure: | |
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| Formula: | C14H14S |
| Molecular Weight: | 214.331 |
| Synonyms: | p-Tolylsulfide (6CI,7CI,8CI);4,4'-Dimethyldiphenyl sulfide;Bis(4-methylphenyl)sulfide;Bis(4-tolyl) sulfide;Bis(p-methylphenyl) sulfide;Di-4-tolyl sulfide;Di-p-tolyl sulfide;p,p'-Dimethyldiphenyl sulfide; |
| EINECS: | 210-660-3 |
| Density: | 1.09 g/cm3 |
| Melting Point: | 57.3°C |
| Boiling Point: | 337.8 °C at 760 mmHg |
| Flash Point: | 152.7 °C |
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Specification
The Benzene, 1, 1'-thiobis[4-methyl-, with the CAS registry number of 620-94-0, is also known as Di-p-tolyl sulphide and 4, 4'-Dimethyl diphenyl sulphide. Its EINECS registry number is 210-660-3. This chemical's molecular formula is C14H14S and molecular weight is 214.32596. What's more, its IUPAC name is 1-Methyl-4-(4-methylphenyl)sulfanylbenzene.
Physical properties about Benzene, 1, 1'-thiobis[4-methyl- are: (1)ACD/LogP: 5.37; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.37; (4)ACD/LogD (pH 7.4): 5.37; (5)ACD/BCF (pH 5.5): 7100.93; (6)ACD/BCF (pH 7.4): 7100.93; (7)ACD/KOC (pH 5.5): 19877.54; (8)ACD/KOC (pH 7.4): 19877.54; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 25.3 Å2; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 68.72 cm3; (15)Molar Volume: 196.4 cm3; (16)Polarizability: 27.24×10-24 cm3; (17)Surface Tension: 44.1 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 152.7 °C; (20)Enthalpy of Vaporization: 55.81 kJ/mol; (21)Boiling Point: 337.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0002 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: S(c1ccc(cc1)C)c2ccc(cc2)C
(2) InChI: InChI=1/C14H14S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3-10H,1-2H3
(3) InChIKey: NRXWFTYEJYEOGW-UHFFFAOYAJ