2,2,5,7,8-Pentamethylchroman-6-sulfonyl chloride 112160-39-1

Molecular Structure

Physical properties of 2,2,5,7,8-Pentamethylchroman-6-sulfonyl chloride:

(1)ACD/LogP: 5.68;

(2)# of Rule of 5 Violations: 1;

(3)ACD/LogD (pH 5.5): 5.68;

(4)ACD/LogD (pH 7.4): 5.68;

(5)ACD/BCF (pH 5.5): 12206.65;

(6)ACD/BCF (pH 7.4): 12206.65;

(7)ACD/KOC (pH 5.5): 29293.71;

(8)ACD/KOC (pH 7.4): 29293.71;

(9)#H bond acceptors: 3;

(10)#H bond donors: 0;

(11)#Freely Rotating Bonds: 1;

(12)Index of Refraction: 1.526;

(13)Molar Refractivity: 77.11 cm3;

(14)Molar Volume: 251.2 cm3;

(15)Surface Tension: 37.3 dyne/cm;

(16)Density: 1.205 g/cm3;

(17)Flash Point: 202.3 °C;

(18)Enthalpy of Vaporization: 63.75 kJ/mol;

(19)Boiling Point: 410.9 °C at 760 mmHg;

(20)Vapour Pressure: 1.39E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,2,5,7,8-Pentamethyl-chroman. This reaction will need reagent ClSO3H and solvent CHCl3. The yield is about 53%.

Uses of 2,2,5,7,8-Pentamethylchroman-6-sulfonyl chloride: it can be used to produce 2,2,5,7,8-pentamethyl-chroman-6-sulfonic acid benzylamide at temperature of 0 °C. This reaction will need reagent triethylamine and solvent CH2Cl2 with reaction time of 1 hour. The yield is about 96%.