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Name |
2,3,4-Trifluorobenzoic acid |
EINECS | N/A |
CAS No. | 61079-72-9 | Density | 1.536 g/cm3 |
PSA | 37.30000 | LogP | 1.80210 |
Solubility | N/A | Melting Point |
140-142 °C(lit.) |
Formula | C7H3F3O2 | Boiling Point | 245.259 °C at 760 mmHg |
Molecular Weight | 176.095 | Flash Point | 102.129 °C |
Transport Information | N/A | Appearance | white to light yellow crystal powder |
Safety | 26-37/39-36 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
2,3,4-trifluorobenzoate; |
Article Data | 3 |
2,3,4-Trifluorobenzoic acid is an organic compound with the formula C7H3F3O2, and its systematic name is the same with the product name. With the CAS registry number 61079-72-9, it is also named as 2,3,4-trifluorobenzoate. It belongs to the product categories of Fluorin-contained Benzoic acid series; Fine Chemical & Intermediates; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; Miscellaneous; Fluorobenzoic acids; C7; Carbonyl Compounds; Carboxylic Acids. In addition, the molecular weight is 176.09. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides. It is used as intermediates in the fields of medicine, pesticide, liquid crystal.
Physical properties of 2,3,4-Trifluorobenzoic acid are: (1)ACD/LogP: 2.471; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.04; (4)ACD/LogD (pH 7.4): -0.66; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.61; (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: 1.491; (14)Molar Refractivity: 33.164 cm3; (15)Molar Volume: 114.592 cm3; (16)Polarizability: 13.147×10-24cm3; (17)Surface Tension: 41.46 dyne/cm; (18)Density: 1.537 g/cm3; (19)Flash Point: 102.129 °C; (20)Enthalpy of Vaporization: 50.969 kJ/mol; (21)Boiling Point: 245.259 °C at 760 mmHg; (22)Vapour Pressure: 0.015 mmHg at 25°C.
Uses of 2,3,4-Trifluorobenzoic acid: it can be used to produce 3,4-difluoro-2-(4-iodo-2-methyl-phenylamino)-benzoic acid at the temperature of -78 - 20 °C. It will need reagent LiHMDS and solvent tetrahydrofuran with the reaction time of 5 hours. The yield is about 88%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. 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.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(C(=O)O)c(F)c1F
(2)Std. InChI: InChI=1S/C7H3F3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12)
(3)Std. InChIKey: WEPXLRANFJEOFZ-UHFFFAOYSA-N