1-CHLORO-3-(TOLENE-P-SULPHONYLOXY) PROPANE

The 3-Chloropropyl p-toluenesulfonate, with the CAS registry number 632-02-0, is also known as 1-Propanol, 3-chloro-, 1-(4-methylbenzenesulfonate). This chemical's molecular formula is C₁₀H₁₃ClO₃S and molecular weight is 248.73. What's more, its IUPAC name is 3-Chloropropyl 4-methylbenzenesulfonate.

Physical properties about 3-Chloropropyl p-toluenesulfonate are: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 2.29; (4)ACD/LogD (pH 7.4): 2.29; (5)ACD/BCF (pH 5.5): 32.13; (6)ACD/BCF (pH 7.4): 32.13; (7)ACD/KOC (pH 5.5): 417.16; (8)ACD/KOC (pH 7.4): 417.16; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 51.75 Å²; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 60.65 cm³; (15)Molar Volume: 198.2 cm³; (16)Polarizability: 24.04×10^-24 cm³; (17)Surface Tension: 40.7 dyne/cm; (18)Density: 1.254 g/cm³; (19)Flash Point: 181 °C; (20)Enthalpy of Vaporization: 59.87 kJ/mol; (21)Boiling Point: 375.6 °C at 760 mmHg; (22)Vapour Pressure: 1.66E-05 mmHg at 25 °C.

Preparation of 3-Chloropropyl p-toluenesulfonate: this chemical is prepared by reaction of Toluene-4-sulfonyl chloride with 3-Chloro-propan-1-ol. The reaction needs solvent Pyridine. The reaction time is 3 hours with reaction temperature of 5 °C. The yield is about 76 %.

Uses of 3-Chloropropyl p-toluenesulfonate: it is used to produce other chemicals. For example, it is used to produce N-(3-Chloropropyl)succinimide by heating. This reaction needs reagents K₂CO₃ and 18-C-6. Meanwhile, it needs solvent Benzene. The reaction time is 20 hours. The yield is about 87.4 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(OCCCCl)c1ccc(cc1)C
(2) InChI: InChI=1/C10H13ClO3S/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11/h3-6H,2,7-8H2,1H3
(3) InChIKey: NQCQVNHLNXCSPY-UHFFFAOYAD