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1. Introduction of Dimethyl fluoromalonate
The Dimethyl fluoromalonate, with its CAS NO 344-14-9, is a kind of white to light yellow crystal powder. It has synonyms of Malonicacid, fluoro-, dimethyl ester (8CI);Propanedioic acid, fluoro-, dimethyl ester(9CI);2-Fluoromalonic acid dimethyl ester and Dimethyl a-fluoromalonate.
2. Properties of Dimethyl fluoromalonate
ACD/LogP: -0.448 ACD/LogD (pH 5.5): -0.45 ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 5.5): 1.00 ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 5.5): 13.59 ACD/KOC (pH 7.4): 13.57
#H bond acceptors: 4 #Freely Rotating Bonds: 4 Polar Surface Area: 52.6 ?2
Index of Refraction: 1.383 Molar Refractivity: 28.885 cm3
Molar Volume: 123.858 cm3 Polarizability: 11.451 10-24cm3
Surface Tension: 29.0030002593994 dyne/cm Density: 1.212 g/cm3
Flash Point: 38.368 °C Enthalpy of Vaporization: 37.751 kJ/mol
Boiling Point: 140.282 °C at 760 mmHg Vapour Pressure: 6.17799997329712 mmHg at 25°C
3. Structure descriptors of Dimethyl fluoromalonate
SMILES:O=C(OC)C(F)C(=O)OC
Std. InChI:InChI=1S/C5H7FO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3
Std. InChIKey:ZVXHZSXYHFBIEW-UHFFFAOYSA-N
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