4-AMINO-2,3,5,6-TETRAFLUOROBENZOIC ACID

The Benzoic acid,4-amino-2,3,5,6-tetrafluoro-, with the CAS registry number 944-43-4 and EINECS registry number 213-409-6, has the systematic name of 4-amino-2,3,5,6-tetrafluorobenzoic acid. It belongs to the following product categories: Aromatic Amino Acids; Peptide Synthesis; Unnatural Amino Acid Derivatives. And the molecular formula of the chemical is C₇H₃F₄NO₂.

The characteristics of Benzoic acid,4-amino-2,3,5,6-tetrafluoro- are as followings: (1)ACD/LogP: 2.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.17; (4)ACD/LogD (pH 7.4): -0.46; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 37.39 cm³; (15)Molar Volume: 121 cm³; (16)Polarizability: 14.82×10^-24cm³; (17)Surface Tension: 51.1 dyne/cm; (18)Density: 1.726 g/cm³; (19)Flash Point: 125.3 °C; (20)Enthalpy of Vaporization: 55.19 kJ/mol; (21)Boiling Point: 283.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00148 mmHg at 25°C.

Uses of Benzoic acid,4-amino-2,3,5,6-tetrafluoro-: It can react with 3-amino-benzoic acid methyl ester to produce 3-(4-amino-2,3,5,6-tetrafluoro-benzoylamino)-benzoic acid methyl ester. This reaction will need reagent DCC, and the menstruum CHCl₃. And the yield is about 36%.   

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1c(c(F)c(F)c(N)c1F)C(=O)O
(2)InChI: InChI=1/C7H3F4NO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H2,(H,13,14)
(3)InChIKey: WTNSXWSOTDBWOR-UHFFFAOYAQ