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2965-90-4

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Basic Information
CAS No.: 2965-90-4
Name: Diethyl 4-fluorophenyl malonate
Article Data: 16
Molecular Structure:
Molecular Structure of 2965-90-4 (Diethyl 4-fluorophenyl malonate)
Formula: C13H15FO4
Molecular Weight: 254.258
Synonyms: Diethyl 2-(4-fluorophenyl)malonate;2-(4-Fluorophenyl)-propanedioic acid, 1,3-diethyl ester;
Density: 1.173 g/cm3
Boiling Point: 302.9 °C at 760 mmHg
Flash Point: 132.6 °C
Hazard Symbols: IrritantXi
PSA: 52.60000
LogP: 2.03550
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Specification

The CAS registry number of Diethyl 4-fluorophenyl malonate is 2965-90-4. This chemical is also named as 2-(4-Fluorophenyl)-propanedioic acid, 1,3-diethyl ester. In addition, its molecular formula is C13H15FO4 and molecular weight is 254.2542032. Its IUPAC name is called diethyl 2-(4-fluorophenyl)propanedioate. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Diethyl 4-fluorophenyl malonate are: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.76; (4)ACD/LogD (pH 7.4): 2.76; (5)ACD/BCF (pH 5.5): 73.38; (6)ACD/BCF (pH 7.4): 73.37; (7)ACD/KOC (pH 5.5): 753.31; (8)ACD/KOC (pH 7.4): 753.25; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.488; (13)Molar Refractivity: 62.51 cm3; (14)Molar Volume: 216.7 cm3; (15)Surface Tension: 37.9 dyne/cm; (16)Density: 1.173 g/cm3; (17)Flash Point: 132.6 °C; (18)Enthalpy of Vaporization: 54.32 kJ/mol; (19)Boiling Point: 302.9 °C at 760 mmHg; (20)Vapour Pressure: 0.000961 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)C(C(=O)OCC)C(=O)OCC
(2)InChI: InChI=1/C13H15FO4/c1-3-17-12(15)11(13(16)18-4-2)9-5-7-10(14)8-6-9/h5-8,11H,3-4H2,1-2H3
(3)InChIKey: QHPZGTQIXUSMBA-UHFFFAOYAR