CAS No.28804-47-9,Methyl toluenesulfonate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	28804-47-9
Name:	Methyl toluenesulfonate

Formula:	C₈H₁₀O₃S
Molecular Weight:	186.22
Synonyms:	Toluenesulfonicacid, methyl ester (6CI,7CI,8CI);
EINECS:	249-237-3
Density:	1.41 g/cm3
Boiling Point:	289.2oC at 760mmHg
Flash Point:	> 150oC
Hazard Symbols:	Xn,N
Risk Codes:	R21; R36/38; R43
PSA:	51.75000
LogP:	2.41090

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Specification

The Methyl toluenesulfonate, with the cas registry number 28804-47-9, has the systematic name of methyl 4-methylbenzenesulfonate. And the molecular formula of the chemical is C₈H₁₀O₃S.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.3; (4)ACD/LogD (pH 7.4): 1.3; (5)ACD/BCF (pH 5.5): 5.71; (6)ACD/BCF (pH 7.4): 5.71; (7)ACD/KOC (pH 5.5): 121.16; (8)ACD/KOC (pH 7.4): 121.16; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 51.75 Å²; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 46.56 cm³; (15)Molar Volume: 153.8 cm³; (16)Polarizability: 18.45×10^-24cm³; (17)Surface Tension: 37.9 dyne/cm; (18)Density: 1.21 g/cm³; (19)Flash Point: 130.3 °C; (20)Enthalpy of Vaporization: 51 kJ/mol; (21)Boiling Point: 291.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00333 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(OC)c1ccc(cc1)C
(2)InChI: InChI=1/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3
(3)InChIKey: VUQUOGPMUUJORT-UHFFFAOYAC