CAS No.831-91-4,BENZYL PHENYL SULFIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	831-91-4
Name:	BENZYL PHENYL SULFIDE
Article Data:	382

Formula:	C₁₃H₁₂S
Molecular Weight:	200.304
Synonyms:	Sulfide,benzyl phenyl (6CI,7CI,8CI);((Benzyl)thio)benzene;(Phenylmethylthio)benzene;Benzyl phenyl sulfide;Benzyl phenyl thioether;NSC 56472;Phenyl benzylsulfide;[(Phenylthio)methyl]benzene;
EINECS:	212-612-7
Density:	1.1 g/cm³
Melting Point:	40-44 °C(lit.)
Boiling Point:	321.1 °C at 760 mmHg
Flash Point:	138.9 °C
Solubility:	Insoluble in water.
Appearance:	colorless to white crystals or crystalline powder
Safety:	22-24/25
PSA:	25.30000
LogP:	3.97890

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Specification

This chemical is called Benzene, [(phenylmethyl)thio]-, and it can also be named as Benzyl phenyl sulfide. With the molecular formula of C₁₃H₁₂S, its molecular weight is 200.30. The CAS registry number of this chemical is 831-91-4. Additionally, this chemical is colorless to white crystals or crystalline powder. It should be sealed in the cool and dry plcace, away from strong oxide.

Physical properties about this chemical are: (1)ACD/LogP: 3.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.8; (4)ACD/LogD (pH 7.4): 3.8; (5)ACD/BCF (pH 5.5): 451.7; (6)ACD/BCF (pH 7.4): 451.7; (7)ACD/KOC (pH 5.5): 2766.61; (8)ACD/KOC (pH 7.4): 2766.61; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 25.3 Å²; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 64.1 cm³; (15)Molar Volume: 181 cm³; (16)Polarizability: 25.41×10^-24cm³; (17)Surface Tension: 45.4 dyne/cm; (18)Density: 1.1 g/cm³; (19)Flash Point: 138.9 °C; (20)Enthalpy of Vaporization: 54.04 kJ/mol; (21)Boiling Point: 321.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000572 mmHg at 25°C.

Production method of this chemical: The Benzene,[(phenylmethyl)thio]- could be obtained by the reactant of chloromethyl-benzene, benzenethiol. This reaction needs the reagent of lithium methoξde, and the solvent of methanol. In addition, this reaction should be taken at the temperature of 20 °C.

Uses of this chemical: The phenylmethanesulfinyl-benzene could be obtained by the reactant of Benzene, [(phenylmethyl)thio]-. This reaction needs the reagent of PhIO, and the solvent of CH₂Cl₂. The yield is 98 %. This reaction should be taken for 3 hours at the temperature of 20 °C.

When you are using this chemical, please be cautious about it as the following: Do not breathe dust. Avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
1.SMILES: S(c1ccccc1)Cc2ccccc2
2.InChI: InChI=1/C13H12S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2
3.InChIKey: LKMCJXXOBRCATQ-UHFFFAOYAC