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Basic Information
CAS No.: 6728-21-8
Name: allyl methanesulfonate
Article Data: 17
Molecular Structure:
Molecular Structure of 6728-21-8 (allyl methanesulfonate)
Formula: C4H8 O3 S
Molecular Weight: 136.172
Synonyms: Methanesulfonicacid, 2-propenyl ester (9CI); Methanesulfonic acid, allyl ester (7CI,8CI);Allyl mesylate; Allyl methanesulfonate
Density: 1.163g/cm3
Boiling Point: 231.1°C at 760 mmHg
Flash Point: 93.6°C
Safety: 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.
PSA: 51.75000
LogP: 1.22940
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Chemistry

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

Toxicity Data With Reference

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.

Safety Profile

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.

Specification

 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 .