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90429-80-4

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Basic Information
CAS No.: 90429-80-4
Name: 4-(2-Fluoro-phenyl)-4-oxo-butyric acid
Molecular Structure:
Molecular Structure of 90429-80-4 (4-(2-Fluoro-phenyl)-4-oxo-butyric acid)
Formula: C10H9FO3
Molecular Weight: 196.18
Synonyms: 4-(2-Fluorophenyl)-4-oxobutanoic acid;
Density: 1.283 g/cm3
Boiling Point: 360.5 °C at 760 mmHg
Flash Point: 171.8 °C
PSA: 54.37000
LogP: 1.87320
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Specification

With the CAS registry number 90429-80-4, the systematic name of 4-(2-Fluoro-phenyl)-4-oxo-butyric acid is 4-(2-fluorophenyl)-4-oxobutanoic acid. The product's category is Pharmacetical. In addition, its molecular formula is C10H9FO3 and molecular weight is 196.18.

The other characteristics of 4-(2-Fluoro-phenyl)-4-oxo-butyric acid can be summarized as: (1)ACD/LogP: 0.92; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 5.18; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 54.37 Å2; (11)Index of Refraction: 1.528; (12)Molar Refractivity: 47.1 cm3; (13)Molar Volume: 152.8 cm3; (14)Polarizability: 18.67×10-24cm3; (15)Surface Tension: 47.3 dyne/cm; (16)Density: 1.283 g/cm3; (17)Flash Point: 171.8 °C; (18)Enthalpy of Vaporization: 63.97 kJ/mol; (19)Boiling Point: 360.5 °C at 760 mmHg; (20)Vapour Pressure: 7.93E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(CCC(O)=O)c1ccccc1F
(2)InChI: InChI=1/C10H9FO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
(3)InChIKey: DJQBIEXWDRJOTM-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C10H9FO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
(5)Std. InChIKey: DJQBIEXWDRJOTM-UHFFFAOYSA-N