2,3,4,5-TETRAFLUORO-BENZOIC ACID METHYL ESTER

The Benzoic acid,2,3,4,5-tetrafluoro-, methyl ester, with CAS registry number 5292-42-2, belongs to the following product category: API intermediates. It has the systematic name of methyl 2,3,4,5-tetrafluorobenzoate. Besides this, it is also called 2,3,4,5-Tetrafluoro-benzoic acid methyl ester. And the chemical formula of this chemical is C₈H₄F₄O₂.

Physical properties of Benzoic acid,2,3,4,5-tetrafluoro-, methyl ester: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.41; (4)ACD/LogD (pH 7.4): 2.41; (5)ACD/BCF (pH 5.5): 39.79; (6)ACD/BCF (pH 7.4): 39.79; (7)ACD/KOC (pH 5.5): 486.12; (8)ACD/KOC (pH 7.4): 486.12; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.44; (14)Molar Refractivity: 38 cm³; (15)Molar Volume: 144.1 cm³; (16)Polarizability: 15.06×10^-24cm³; (17)Surface Tension: 31.1 dyne/cm; (18)Density: 1.443 g/cm³; (19)Flash Point: 84.8 °C; (20)Enthalpy of Vaporization: 45.68 kJ/mol; (21)Boiling Point: 220.3 °C at 760 mmHg; (22)Vapour Pressure: 0.114 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,3,4,5-tetrafluorobenzoic acid and methanol. This reaction will need reagent H₂SO₄ and solvent CCl₄. The reaction time is 5 hour(s). The yield is about 100%.

Uses of Benzoic acid,2,3,4,5-tetrafluoro-, methyl ester: it can be used to produce 4-azido-2,3,5-trifluoro-benzoic acid methyl ester. The reaction will need reagent NaN₃ and solvents acetone, H₂O. The reaction time is 25 hour(s). The yield is about 84%.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(cc(F)c(F)c1F)C(=O)OC
(2)InChI: InChI=1/C8H4F4O2/c1-14-8(13)3-2-4(9)6(11)7(12)5(3)10/h2H,1H3
(3)InChIKey: MAEQYZYOSFAUAF-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C8H4F4O2/c1-14-8(13)3-2-4(9)6(11)7(12)5(3)10/h2H,1H3
(5)Std. InChIKey: MAEQYZYOSFAUAF-UHFFFAOYSA-N