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CAS No.: | 898753-32-7 |
---|---|
Name: | Ethyl 4-(2-fluorophenyl)-4-oxobutyrate |
Molecular Structure: | |
Formula: | C12H13FO3 |
Molecular Weight: | 224.232 |
Synonyms: | Ethyl 4-(2-fluorophenyl)-4-oxo-butanoate; |
Density: | 1.151 g/cm3 |
Boiling Point: | 324.2 °C at 760 mmHg |
Flash Point: | 145 °C |
PSA: | 43.37000 |
LogP: | 2.35170 |
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With the CAS registry number 898753-32-7, the systematic name of Ethyl 4-(2-fluorophenyl)-4-oxobutyrate is ethyl 4-(2-fluorophenyl)-4-oxo-butanoate. In addition, its molecular formula is C12H13FO3 and molecular weight is 224.23.
The other characteristics of Ethyl 4-(2-fluorophenyl)-4-oxobutyrate can be summarized as: (1)ACD/LogP: 2.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.02; (4)ACD/LogD (pH 7.4): 2.02; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 43.37 Å2; (9)Index of Refraction: 1.493; (10)Molar Refractivity: 56.58 cm3; (11)Molar Volume: 194.6 cm3; (12)Polarizability: 22.43×10-24cm3; (13)Surface Tension: 38 dyne/cm; (14)Density: 1.151 g/cm3; (15)Flash Point: 145 °C; (16)Enthalpy of Vaporization: 56.62 kJ/mol; (17)Boiling Point: 324.2 °C at 760 mmHg; (18)Vapour Pressure: 0.00025 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(CCC(=O)OCC)c1ccccc1F
(2)InChI: InChI=1/C12H13FO3/c1-2-16-12(15)8-7-11(14)9-5-3-4-6-10(9)13/h3-6H,2,7-8H2,1H3
(3)InChIKey: NIHGNYNVGSYZIG-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C12H13FO3/c1-2-16-12(15)8-7-11(14)9-5-3-4-6-10(9)13/h3-6H,2,7-8H2,1H3
(5)Std. InChIKey: NIHGNYNVGSYZIG-UHFFFAOYSA-N