Methyl Pentafluorobenzoate

The Methyl Pentafluorobenzoate is an organic compound with the formula C₈H₃F₅O₂. The IUPAC name of this chemical is methyl 2,3,4,5,6-pentafluorobenzoate. With the CAS registry number 36629-42-2, it is also named as Pentafluorobenzoic acid, methyl ester. The product's categories are C8 to C9; Carbonyl Compounds; Esters. Besides, it is clear colorless to light yellow liquid.

Physical properties about Methyl Pentafluorobenzoate are: (1)ACD/LogP: 2.21; (2)ACD/LogD (pH 5.5): 2.21; (3)ACD/LogD (pH 7.4): 2.21; (4)ACD/BCF (pH 5.5): 28.26; (5)ACD/BCF (pH 7.4): 28.26; (6)ACD/KOC (pH 5.5): 380.55; (7)ACD/KOC (pH 7.4): 380.55; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.425; (12)Molar Refractivity: 37.99 cm³; (13)Molar Volume: 148.3 cm³; (14)Polarizability: 15.06×10^-24cm³; (15)Surface Tension: 30.1 dyne/cm; (16)Density: 1.523 g/cm³; (17)Flash Point: 78.3 °C; (18)Enthalpy of Vaporization: 45.92 kJ/mol; (19)Boiling Point: 222.7 °C at 760 mmHg; (20)Vapour Pressure: 0.1 mmHg at 25°C.

Preparation: this chemical can be prepared by methanol and pentafluorobenzoic acid. This reaction will need reagent conc. H₂SO₄ and solvent CCl₄ by heating. The yield is about 96%.

Uses of Methyl Pentafluorobenzoate: it can be used to produce 4-azido-2,3,5,6-tetrafluoro-benzoic acid methyl ester. This reaction is a kind of Substitution. It will need reagent NaN₃ and solvent acetone, H₂O. The yield is about 96%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(c(F)c(F)c(F)c1F)C(=O)OC
(2)InChI: InChI=1/C8H3F5O2/c1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10/h1H3
(3)InChIKey: UXJRQNXHCZKHRJ-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C8H3F5O2/c1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10/h1H3
(5)Std. InChIKey: UXJRQNXHCZKHRJ-UHFFFAOYSA-N