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The Molecular Structure of Allyl methanesulfonate (CAS NO.6728-21-8):
Molecular Formula: C4H8O3S
Molecular Weight: 136.169520 g/mol
IUPAC: prop-2-enyl methanesulfonate
Nominal Mass: 136 Da
Average Mass: 136.1695 Da
Monoisotopic Mass: 136.019414 Da
Classification: Mutation data ; Tumor data
XLog: 0.2
H-Bond Donor: 0
H-Bond Acceptor: 3
Rotatable Bond Count: 3
Exact Mass: 136.019415
MonoIsotopic Mass: 136.019415
Topological Polar Surface Area: 43.4
Heavy Atom Count: 8
Complexity: 151
Covalently-Bonded Unit Coun:t 1
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 0.26 ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 33.07 ACD/KOC (pH 7.4): 33.07
Polar Surface Area: 51.75Å2
Index of Refraction: 1.44
Molar Refractivity: 30.88 cm3
Molar Volume: 117 cm3
Surface Tension: 34.2 dyne/cm
Density: 1.163 g/cm3
Flash Point: 93.6 °C
Enthalpy of Vaporization: 44.88 kJ/mol
Boiling Point: 231.1 °C at 760 mmHg
Vapour Pressure: 0.0962 mmHg at 25°C
1. | mmo-sat 1 µmol/plate | BCPCA6 Biochemical Pharmacology. 29 (1980),993. | ||
2. | dns-hmn:hla 50 µmol/L | CALEDQ Cancer Letters (Shannon, Ireland). 20 (1983),263. |
Questionable carcinogen with experimental neoplastigenic data. Human mutation data reported. See also ALLYL COMPOUNDS and SULFONATES. When heated to decomposition it emits toxic fumes of SOx.
Allyl methanesulfonate (CAS NO.6728-21-8) is called as 4-04-00-00018 (Beilstein Handbook Reference) ; Allyl mesylate ; Allyl methanesulfonate ; BRN 1751182 ; Methanesulfonic acid, 2-propenyl ester (9CI) ; Methanesulfonic acid, allyl ester .