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Basic Information
CAS No.: 6110-01-6
Name: 4-PHENYLSULFANYL-BUTAN-2-ONE
Article Data: 73
Molecular Structure:
Molecular Structure of 6110-01-6 (4-PHENYLSULFANYL-BUTAN-2-ONE)
Formula: C10H12OS
Molecular Weight: 180.271
Synonyms: 1-Phenylthiobutan-3-one;4-(Phenylsulfanyl)-2-butanone;4-(Phenylthio)-2-butanone;Methyl2-(phenylthio)ethyl ketone;NSC 45650;Phenyl 3-oxobutyl sulfide;
Density: 1.07 g/cm3
Boiling Point: 289 °C at 760 mmHg
Flash Point: 140.5 °C
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Specification

This chemical is called 2-Butanone, 4-(phenylthio)-, and its IUPAC name is4-phenylsulfanylbutan-2-one. With the molecular formula of C10H12OS, its molecular weight is 180.27. Additionally, its CAS registry number is 6110-01-6.

Other characteristics of the 2-Butanone, 4-(phenylthio)- can be summarised as followings: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 42.37 Å2; (7)Index of Refraction: 1.552; (8)Molar Refractivity: 53.4 cm3; (9)Molar Volume: 167 cm3; (10)Polarizability: 21.16×10-24cm3; (11)Surface Tension: 40.5 dyne/cm; (12)Density: 1.07 g/cm3; (13)Flash Point: 140.5 °C; (14)Enthalpy of Vaporization: 52.82 kJ/mol; (15)Boiling Point: 289 °C at 760 mmHg; (16)Vapour Pressure: 0.00227 mmHg at 25°C.

Production method of this chemical: The 2-Butanone, 4-(phenylthio)- could be obtained by the reactants of benzenethiol and but-3-en-2-one. This reaction needs the reagent of piperidine, and the solvent of benzene.

Uses of this chemical: The (R)-4-(phenylthio)-2-butanol could be obtained by the 2-Butanone, 4-(phenylthio)-. This reaction needs the reagent of H2, and the catalyst of (R)-BINAP-RuBr2. This reaction should be taken at ambient temperature.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(CCSc1ccccc1)C
2.InChI: InChI=1/C10H12OS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
3.InChIKey: AMQQWFLSHDKPPI-UHFFFAOYAN