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14027-53-3

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Basic Information
CAS No.: 14027-53-3
Name: 1-methyl-4-(prop-1-yn-1-ylsulfonyl)benzene
Article Data: 8
Molecular Structure:
Molecular Structure of 14027-53-3 (1-methyl-4-(prop-1-yn-1-ylsulfonyl)benzene)
Formula: C10H10O2S
Molecular Weight: 194.254
Synonyms: Benzene,1-methyl-4-(1-propynylsulfonyl)- (9CI);Sulfone, 1-propynyl p-tolyl (7CI,8CI);1-Propynyl p-tolyl sulfone;p-Tolyl prop-1-ynyl sulfone;
Density: 1.185 g/cm3
Boiling Point: 316.5 °C at 760mmHg
Flash Point: 168.5 °C
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Specification

The IUPAC name of this product is 1-methyl-4-prop-1-ynylsulfonylbenzene. With the CAS registry number 14027-53-3, it is also named as benzene, 1-methyl-4-(1-propyn-1-ylsulfonyl)-; 4-Methylphenyl prop-1-yn-1-yl sulfone. In addition, the price of this product changes with the market.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.97; (4)ACD/LogD (pH 7.4): 2.97; (5)ACD/BCF (pH 5.5): 107.14; (6)ACD/BCF (pH 7.4): 107.14; (7)ACD/KOC (pH 5.5): 987.75; (8)ACD/KOC (pH 7.4): 987.75; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.548; (13)Molar Refractivity: 52.09 cm3; (14)Molar Volume: 163.8 cm3; (15)Polarizability: 20.65×10-24 cm3; (16)Surface Tension: 42.8 dyne/cm; (17)Enthalpy of Vaporization: 53.56 kJ/mol; (18)Vapour Pressure: 0.00076 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 194.04015; (21)MonoIsotopic Mass: 194.04015; (22)Topological Polar Surface Area: 42.5; (23)Heavy Atom Count: 13.

Preparation of 1-Methyl-4-(1-propynyl-sulphonyl)benzene: It can be obtained by toluene-4-sulfinic acid; sodium salt and propynyl(phenyl)iodonium triflate in the solvent CH2Cl2 at 25 °C. The reaction time is 0.5 hours. The yield is 25%.

People can use the following data to convert to the molecule structure. 
1. SMILES: O=S(=O)(C#CC)c1ccc(cc1)C;
2. InChI: InChI=1/C10H10O2S/c1-3-8-13(11,12)10-6-4-9(2)5-7-10/h4-7H,1-2H3.