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Ethyl 3,4-difluorobenzoate

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Name

Ethyl 3,4-difluorobenzoate

EINECS N/A
CAS No. 144267-96-9 Density 1.223 g/cm3
PSA 26.30000 LogP 2.14150
Solubility N/A Melting Point N/A
Formula C9H8F2O2 Boiling Point 223.408 °C at 760 mmHg
Molecular Weight 186.158 Flash Point 86.556 °C
Transport Information N/A Appearance N/A
Safety Risk Codes  Xi:Irritant;
Molecular Structure Molecular Structure of 144267-96-9 (ETHYL 3,4-DIFLUOROBENZOATE) Hazard Symbols IrritantXi,FlammableF
Synonyms

3,4-Difluorobenzoicacid ethyl ester;Ethyl 3,4-difluorobenzoate;

Article Data 5

Ethyl 3,4-difluorobenzoate Specification

The Ethyl 3,4-difluorobenzoate with the CAS number 144267-96-9 is also called Benzoic acid,3,4-difluoro-, ethyl ester. Its molecular formula is C9H8F2O2. The chemical belongs to the following product categories: (1)Aromatic Esters; (2)Benzoic acid; (3)Acids & Esters; (4)Fluorine Compounds.

The properties of the chemical are: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.97; (4)ACD/LogD (pH 7.4): 2.97; (5)ACD/BCF (pH 5.5): 106.79; (6)ACD/BCF (pH 7.4): 106.79; (7)ACD/KOC (pH 5.5): 985.42; (8)ACD/KOC (pH 7.4): 985.42; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.472; (14)Molar Refractivity: 42.64 cm3; (15)Molar Volume: 152.2 cm3; (16)Polarizability: 16.9×10-24cm3; (17)Surface Tension: 33.4 dyne/cm; (18)Enthalpy of Vaporization: 45.99 kJ/mol; (19)Vapour Pressure: 0.0964 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(C(=O)OCC)cc1F
(2)InChI: InChI=1/C9H8F2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
(3)InChIKey: NKIWNSXGZXESSM-UHFFFAOYAU

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