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CAS No.: | 5000-44-2 |
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Name: | BENZENESULFONYLACETONE |
Article Data: | 43 |
Molecular Structure: | |
Formula: | C9H10O3S |
Molecular Weight: | 198.243 |
Synonyms: | 2-Propanone,(phenylsulfonyl)- (6CI,7CI);(Phenylsulfonyl)acetone;(Phenylsulfonyl)acetylmethane;1-(Benzenesulfonyl)-2-propanone;1-(Phenylsulfonyl)-2-propanone;Acetonyl phenyl sulfone; |
Density: | 1.228 g/cm3 |
Melting Point: | 55-59 °C(lit.) |
Boiling Point: | 371.7 °C at 760 mmHg |
Flash Point: | 228.1 °C |
Appearance: | light yellow crystalline powder |
Hazard Symbols: | Xi |
Safety: | 24/25 |
PSA: | 59.59000 |
LogP: | 2.13010 |
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The 2-Propanone,1-(phenylsulfonyl)-, with the CAS registry number 5000-44-2, has the systematic name of 1-(phenylsulfonyl)propan-2-one. It is a kind of light yellow crystalline powder, and beolongs to the product category of Benzene series. And the molecular formula of the chemical is C9H10O3S. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.
The characteristics of 2-Propanone,1-(phenylsulfonyl)- are as followings: (1)ACD/LogP: -0.19; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 59.59 Å2; (7)Index of Refraction: 1.526; (8)Molar Refractivity: 49.57 cm3; (9)Molar Volume: 161.3 cm3; (10)Polarizability: 19.65×10-24cm3; (11)Surface Tension: 41.1 dyne/cm; (12)Density: 1.228 g/cm3; (13)Flash Point: 228.1 °C; (14)Enthalpy of Vaporization: 61.87 kJ/mol; (15)Boiling Point: 371.7 °C at 760 mmHg; (16)Vapour Pressure: 1.02E-05 mmHg at 25°C.
Preparation of 2-Propanone,1-(phenylsulfonyl)-: This chemical can be prepared by phenylsulfanyl-acetone. The reaction will need reagent carbon disulfide and potassium permanganate.
Uses of 2-Propanone,1-(phenylsulfonyl)-: It can react with 3-bromo-propene to produce 3-Phenylsulfonyl-hex-5-en-2-on. This reaction will need reagent NaOH, and the menstruum H2O. The reaction time is 16 hours with pH=10.0 under the ambient temperature, and the yield is about 95%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(c1ccccc1)CC(=O)C
(2)InChI: InChI=1/C9H10O3S/c1-8(10)7-13(11,12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
(3)InChIKey: YBLGSNMIIPIRFC-UHFFFAOYAB