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726-99-8

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Basic Information
CAS No.: 726-99-8
Name: 2-fluoro-2-phenylpropane-1,3-diyl dicarbamate
Molecular Structure:
Molecular Structure of 726-99-8 (2-fluoro-2-phenylpropane-1,3-diyl dicarbamate)
Formula: C11H13FN2O4
Molecular Weight: 256.234
Density: 1.331 g/cm3
Boiling Point: 534.2 °C at 760 mmHg
Flash Point: 276.9 °C
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Specification

The Fluorofelbamate, with the CAS registry number 726-99-8, is also known as 2-Fluoro-2-phenylpropane-1,3-diyl dicarbamate. This chemical's molecular formula is C11H13FN2O4 and molecular weight is 256.23. What's more, its IUPAC name is (3-carbamoyloxy-2-fluoro-2-phenylpropyl) carbamate.

Physical properties of Fluorofelbamate are: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.95; (4)ACD/LogD (pH 7.4): 1.95; (5)ACD/BCF (pH 5.5): 17.77; (6)ACD/BCF (pH 7.4): 17.77; (7)ACD/KOC (pH 5.5): 272.95; (8)ACD/KOC (pH 7.4): 272.95; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 59.08Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 60.05 cm3; (15)Molar Volume: 192.3 cm3; (16)Polarizability: 23.8 10-24cm3; (17)Surface Tension: 50.2 dyne/cm; (18)Density: 1.331 g/cm3; (19)Flash Point: 276.9 °C; (20)Enthalpy of Vaporization: 81.04 kJ/mol; (21)Boiling Point: 534.2 °C at 760 mmHg; (22)Vapour Pressure: 1.73E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(c1ccccc1)(COC(=O)N)COC(=O)N
(2)Std. InChI: InChI=1S/C11H13FN2O4/c12-11(6-17-9(13)15,7-18-10(14)16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,15)(H2,14,16)
(3)Std. InChIKey: ZCDHNOUTBZTCLP-UHFFFAOYSA-N