4-TOLUENESULFONYLACETONE

The 2-Propanone,1-[(4-methylphenyl)sulfonyl]-, with the CAS registry number 5366-49-4, is also known as 4-Toluenesulfonylacetone. Its EINECS number is 226-353-2. This chemical's molecular formula is C₁₀H₁₂O₃S and molecular weight is 212.27. What's more, its systematic name is 1-[(4-Methylphenyl)sulfonyl]propan-2-one. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place.

Physical properties of 2-Propanone,1-[(4-methylphenyl)sulfonyl]- are: (1)ACD/LogP: 0.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.27; (4)ACD/LogD (pH 7.4): 0.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 33.24; (8)ACD/KOC (pH 7.4): 33.24; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 59.59 Å²; (13)Index of Refraction: 1.522; (14)Molar Refractivity: 54.19 cm³; (15)Molar Volume: 177.6 cm³; (16)Polarizability: 21.48×10^-24 cm³; (17)Surface Tension: 40 dyne/cm; (18)Density: 1.195 g/cm³; (19)Flash Point: 229 °C; (20)Enthalpy of Vaporization: 62.74 kJ/mol; (21)Boiling Point: 379.4 °C at 760 mmHg; (22)Vapour Pressure: 5.88E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-chloro-propan-2-one and toluene-4-sulfinic acid; sodium salt at the temperature of 80-85 °C. This reaction will need reagent tetra-n-butylammonium bromide and solvent benzene with the reaction time of 6 hours. The yield is about 94%.

Uses of 2-Propanone,1-[(4-methylphenyl)sulfonyl]-: it can be used to produce 4-hydroxy-4-methyl-5-(toluene-4-sulfonyl)-tetrahydro-pyrimidine-2-thione at the temperature of 20 °C. It will need reagent NaH and solvent acetonitrile with the reaction time of 6 hours. The yield is about 92%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)CC(=O)C
(2)InChI: InChI=1S/C10H12O3S/c1-8-3-5-10(6-4-8)14(12,13)7-9(2)11/h3-6H,7H2,1-2H3
(3)InChIKey: NDQXJNHOGLQSMB-UHFFFAOYSA-N