Pentafluorobenzoic acid is an organic compound with the formula C₇HF₅O₂, and its systematic name is the same with the product name. With the CAS registry number 602-94-8, it is also named as 2,3,4,5,6-Pentafluorobenzoic acid. It belongs to the product categories of Benzoic acid; Fluorobenzene; C7; Carbonyl Compounds; Carboxylic Acids; Organofluorine compounds. Its EINECS number is 210-026-6. In addition, the molecular weight is 212.07. Its classification code is Drug / Therapeutic Agent. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides. This chemical is used as a pharmaceutical intermediate.

Physical properties of Pentafluorobenzoic acid are: (1)ACD/LogP: 2.635; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.44; (4)ACD/LogD (pH 7.4): -0.51; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 37.3 Å²; (13)Index of Refraction: 1.451; (14)Molar Refractivity: 33.152 cm³; (15)Molar Volume: 123.011 cm³; (16)Polarizability: 13.142×10^-24cm³; (17)Surface Tension: 37.81 dyne/cm; (18)Density: 1.724 g/cm³; (19)Flash Point: 86.862 °C; (20)Enthalpy of Vaporization: 48.245 kJ/mol; (21)Boiling Point: 220.014 °C at 760 mmHg; (22)Vapour Pressure: 0.07 mmHg at 25°C.

Preparation of Pentafluorobenzoic acid: this chemical can be prepared by 2,3,4,5,6-pentafluorobenzylidene aniline. This reaction will need reagents 90% H₂O₂, formic acid with the reaction time of 5 hours. The yield is about 89%.

Uses of Pentafluorobenzoic acid: it can be used to produce methyl pentafluorobenzoate by heating. It will need reagent conc. H₂SO₄ and solvent CCl₄. The yield is about 96%.

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic if swallowed. It is irritating to eyes, respiratory system and skin. When using it, you must avoid contact with skins and eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(c(F)c(F)c(F)c1F)C(=O)O
(2)Std. InChI: InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
(3)Std. InChIKey: YZERDTREOUSUHF-UHFFFAOYSA-N

The toxicity data is as follows: