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Benzoic acid,4-amino-2,3,5,6-tetrafluoro-

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Name

Benzoic acid,4-amino-2,3,5,6-tetrafluoro-

EINECS 213-409-6
CAS No. 944-43-4 Density 1.726 g/cm3
PSA 63.32000 LogP 2.10460
Solubility 25 MG/ML, METHANOL Melting Point 185-187 °C(lit.)
Formula C7H3F4NO2 Boiling Point 283.6 °C at 760 mmHg
Molecular Weight 209.1 Flash Point 125.3 °C
Transport Information N/A Appearance WHITE TO YELLOW POWDER, CRYSTALS,CRYSTALLINE POWDER AND/OR CHUNKS
Safety 26-37/39 36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 944-43-4 (4-AMINO-2,3,5,6-TETRAFLUOROBENZOIC ACID) Hazard Symbols IrritantXi
Synonyms

4-Amino-2,3,5,6-tetrafluorobenzoicacid;4-Aminotetrafluorobenzoic acid;NSC 98742;4-amino-2,3,5,6-tetrafluorobenzoic acid;benzoic acid, 4-amino-2,3,5,6-tetrafluoro-;

Article Data 10

Benzoic acid,4-amino-2,3,5,6-tetrafluoro- Specification

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

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