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5042-53-5

Basic Information
CAS No.: 5042-53-5
Name: (PHENYLTHIO)PROPANONE
Article Data: 71
Molecular Structure:
Molecular Structure of 5042-53-5 ((PHENYLTHIO)PROPANONE)
Formula: C9H10OS
Molecular Weight: 166.244
Synonyms: 2-Propanone,(phenylthio)- (6CI,7CI);(Phenylthio)-2-propanone;(Phenylthio)acetone;1-(Phenylthio)-2-propanone;1-(Phenylthio)acetone;Acetonyl phenyl sulfide;N-Benzenesulfenyl-2-propanone;NSC 60970;
EINECS: 200-258-5
Density: 1.1 g/cm3
Melting Point: 32-34 °C
Boiling Point: 252.4 °C at 760 mmHg
Flash Point: 114.7 °C
Hazard Symbols: IrritantXi
PSA: 42.37000
LogP: 2.36770
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    2-Propanone,1-(phenylthio)- 1-phenylsulfanyl-propanone; 3-phenylthiopropan-2-one; 1-phenylsulfenyl-2-propanone; CAS No.: 5042-53-5 Molecular formula: C9H10OS Molecular weight: 166.24000 Exact mass: 166.04500 PSA: 42.37000 LogP: 2.36770

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Specification

The CAS register number of 2-Propanone,1-(phenylthio)- is 5042-53-5. It also can be called as (Phenylthio)-2-propanone and the IUPAC name about this chemical is 1-phenylsulfanylpropan-2-one. The molecular formula about this chemical is C9H10OS and the molecular weight is 166.24. This chemical may cause inflammation to the skin or other mucous membranes. This chemical is irritant and stenchful. If you want to store it, please keep cold.

Physical properties about 2-Propanone,1-(phenylthio)- are: (1)ACD/LogP: 2.03; (2)#H bond acceptors: 1; (3)#Freely Rotating Bonds: 3; (4)Polar Surface Area: 42.37 Å2; (5)Index of Refraction: 1.561; (6)Molar Refractivity: 48.76 cm3; (7)Molar Volume: 150.5 cm3; (8)Polarizability: 19.33x10-24cm3; (9)Surface Tension: 41.1 dyne/cm; (10)Density: 1.1 g/cm3; (11)Flash Point: 114.7 °C; (12)Enthalpy of Vaporization: 48.97 kJ/mol; (13)Boiling Point: 252.4 °C at 760 mmHg; (14)Vapour Pressure: 0.0194 mmHg at 25 °C.

Preparation: this chemical can be prepared by 1-chloro-propan-2-one and benzenethiol; sodium salt. This reaction will need reagent of water.

Uses of 2-Propanone,1-(phenylthio)-: it can be used to produce benzenesulfonyl-acetone. This reaction will need reagent of aq. KMnO4 and solvent of acetic acid.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CSc1ccccc1)C
(2)InChI: InChI=1/C9H10OS/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3
(3)InChIKey: XREBEJBUPRGGTB-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C9H10OS/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3
(5)Std. InChIKey: XREBEJBUPRGGTB-UHFFFAOYSA-N