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28314-80-9

Basic Information
CAS No.: 28314-80-9
Name: Benzoicacid, 2,4,6-trifluoro-
Molecular Structure:
Molecular Structure of 28314-80-9 (Benzoicacid, 2,4,6-trifluoro-)
Formula: C7H3F3O2
Molecular Weight: 176.09
Synonyms: 2,4,6-Trifluorobenzoicacid;
EINECS: 220-603-4
Density: 1.536 g/cm3
Melting Point: 138-144 °C
Boiling Point: 218.2 °C at 760 mmHg
Flash Point: 85.7 °C
Solubility:
Appearance: white to light yellow crystal powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39
Transport Information:
PSA: 37.30000
LogP: 1.80210
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Specification

The 2,4,6-Trifluorobenzoic acid, with the CAS registry number 28314-80-9, is also known as Benzoic acid, 2,4,6-trifluoro-. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzene Series; Benzoic Acid; Heterocyclic Compounds; Miscellaneous; C7; Carbonyl Compounds; Carboxylic Acids. This chemical's molecular formula is C7H3F3O2 and molecular weight is 176.09273. Its IUPAC name is called 2,4,6-trifluorobenzoic acid. What's more, the product should be sealed and stored in cool, dry and well-ventilated place.  Meanwhile, it can be used as intermediate of medicine, pesticide, and liquid crystal.

Physical properties of 2,4,6-Trifluorobenzoic acid: (1)ACD/LogP: 2.11; (2)ACD/LogD (pH 5.5): -0.78; (3)ACD/LogD (pH 7.4): -1.04; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.49; (12)Molar Refractivity: 33.16 cm3; (13)Molar Volume: 114.5 cm3; (14)Surface Tension: 41.4 dyne/cm; (15)Density: 1.536 g/cm3; (16)Flash Point: 85.7 °C; (17)Enthalpy of Vaporization: 48.05 kJ/mol; (18)Boiling Point: 218.2 °C at 760 mmHg; (19)Vapour Pressure: 0.0743 mmHg at 25°C.

Uses of 2,4,6-Trifluorobenzoic acid: it can be used to produce 2-(2,4,6-trifluoro-phenyl)-benzooxazole at temperature of 150 °C. This reaction will need reagent polyphosphoric acid with reaction time of 1 hour. The yield is about 37%.

2,4,6-Trifluorobenzoic acid can be used to produce 2-(2,4,6-trifluoro-phenyl)-benzooxazole

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. 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. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C=C(C(=C1F)C(=O)O)F)F
(2)InChI: InChI=1S/C7H3F3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
(3)InChIKey: SJZATRRXUILGHH-UHFFFAOYSA-N