2,3,4,5,6-PENTAFLUOROPHENYLACETIC ACID

The Pentafluorophenylacetic acid, with cas registry number 653-21-4, belongs to the following product categories: (1)Aromatic Phenylacetic Acids and Derivatives; (2)C8; (3)Carbonyl Compounds; (4)Carboxylic Acids. It has the systematic name of (pentafluorophenyl)acetic acid. What's more, it's a kind of white crystalline powder.

Physical properties about this chemical are: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.5; (4)ACD/LogD (pH 7.4): -1.9; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.27; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.453; (14)Molar Refractivity: 37.33 cm³; (15)Molar Volume: 137.9 cm³; (16)Polarizability: 14.8×10^-24cm³; (17)Surface Tension: 37.4 dyne/cm; (18)Enthalpy of Vaporization: 49.89 kJ/mol; (19)Vapour Pressure: 0.0278 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-oxo-3-pentafluorophenyl-propionic acid. This reaction will need reagent H₂O₂. The reaction time is 24 hour(s) with reaction temperature of 25℃. The yield is about 42%.

Uses of Pentafluorophenylacetic acid: it can be used to produce pentafluorophenyldichloroacetyl chloride. This reaction will need reagent PCl₅. This reaction will need reagent H₂O₂. The reaction time is 7 hour(s) with reaction temperature of 220℃. The yield is about 50%.

When you are using this chemical, please be cautious about it as the following:
The Pentafluorophenylacetic acid irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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)CC(=O)O
(2)InChI: InChI=1/C8H3F5O2/c9-4-2(1-3(14)15)5(10)7(12)8(13)6(4)11/h1H2,(H,14,15)
(3)InChIKey: LGCODSNZJOVMHV-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C8H3F5O2/c9-4-2(1-3(14)15)5(10)7(12)8(13)6(4)11/h1H2,(H,14,15)
(5)Std. InChIKey: LGCODSNZJOVMHV-UHFFFAOYSA-N