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1,3-Pentanedione,1-(4-fluorophenyl)-4-methyl- (114433-94-2)

Identification
Name:1,3-Pentanedione,1-(4-fluorophenyl)-4-methyl-
Synonyms:1-(4-Fluorophenyl)-4-methyl-1,3-pentanedione;
CAS:114433-94-2
EINECS: -0
Molecular Formula: C12H13FO2
Molecular Weight: 0
InChI: InChI=1/C12H13FO2/c1-8(2)11(14)7-12(15)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
Molecular Structure: (C12H13FO2) 1-(4-Fluorophenyl)-4-methyl-1,3-pentanedione;
Properties
Density:1.103 g/cm3
Refractive index:1.492
Appearance:light yellow clear liquid
Specification:

The CAS register number of 1-(4-Fluorophenyl)-4-methylpentane-1,3-dione is 114433-94-2. It also can be called as 1,3-Pentanedione,1-(4-fluorophenyl)-4-methyl- and the systematic name about this chemical is 1-(4-fluorophenyl)-4-methylpentane-1,3-dione. The molecular formula about this chemical is C12H13FO2 and the molecular weight is 208.23.

Physical properties about 1-(4-Fluorophenyl)-4-methylpentane-1,3-dione are: (1)ACD/LogP: 3.45; (2)ACD/LogD (pH 5.5): 3.45; (3)ACD/LogD (pH 7.4): 3.43; (4)ACD/BCF (pH 5.5): 247.63; (5)ACD/BCF (pH 7.4): 233.05; (6)ACD/KOC (pH 5.5): 1798.84; (7)ACD/KOC (pH 7.4): 1692.93; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 34.14Å2; (11)Index of Refraction: 1.492; (12)Molar Refractivity: 54.79 cm3; (13)Molar Volume: 188.6 cm3; (14)Polarizability: 21.72x10-24cm3; (15)Surface Tension: 35.6 dyne/cm; (16)Enthalpy of Vaporization: 54.04 kJ/mol; (17)Boiling Point: 300.4 °C at 760 mmHg; (18)Vapour Pressure: 0.00112 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CC(=O)C(C)C)c1ccc(F)cc1
(2)InChI: InChI=1/C12H13FO2/c1-8(2)11(14)7-12(15)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
(3)InChIKey: LAOUURGVXFCRDD-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C12H13FO2/c1-8(2)11(14)7-12(15)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
(5)Std. InChIKey: LAOUURGVXFCRDD-UHFFFAOYSA-N

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