CAS No.13963-35-4,2-METHYL DIPHENYL SULFIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13963-35-4
Name:	2-METHYL DIPHENYL SULFIDE
Article Data:	125

Formula:	C₁₃H₁₂S
Molecular Weight:	200.304
Synonyms:	Sulfide,phenyl o-tolyl (6CI,7CI,8CI);Phenyl 2-tolylsulfide;Phenyl o-tolyl sulfide;o-Tolyl phenyl sulfide;
Density:	1.109 g/cm³
Boiling Point:	289.35 °C at 760 mmHg
Flash Point:	121.787 °C
Appearance:	cream
PSA:	25.30000
LogP:	4.14620

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Specification

The Benzene,1-methyl-2-(phenylthio)-, with the CAS registry number 13963-35-4, is also known as 2-Methyldiphenyl sulfide. This chemical's molecular formula is C₁₃H₁₂S and formula weight is 200.30. What's more, its IUPAC name is 1-methyl-2-phenylsulfanylbenzene.

Physical properties of Benzene,1-methyl-2-(phenylthio)- are: (1)ACD/LogP: 4.91; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 3174.37; (4)ACD/KOC (pH 5.5): 11170.71; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 25.3 Å²; (7)Index of Refraction: 1.628; (8)Molar Refractivity: 64.09 cm³; (9)Molar Volume: 180.5 cm³; (10)Surface Tension: 45.1 dyne/cm; (11)Density: 1.1 g/cm³; (12)Flash Point: 121.8 °C; (13)Enthalpy of Vaporization: 50.75 kJ/mol; (14)Boiling Point: 289.3 °C at 760 mmHg; (15)Vapour Pressure: 0.00384 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-methyl-benzenethiol, iodobenzene by heating. This reaction will need reagent phosphazene base P₂-Et and solvent toluene. It is a reaction of substitution with catalyst CuBr. The yield is about 90%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=CC=C1SC2=CC=CC=C2
(2)InChI: InChI=1S/C13H12S/c1-11-7-5-6-10-13(11)14-12-8-3-2-4-9-12/h2-10H,1H3
(3)InChIKey: KXCVWFIROSGRRF-UHFFFAOYSA-N