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| CAS No.: | 5216-22-8 |
|---|---|
| Name: | 2,3,5,6-TETRAFLUORO-4-(TRIFLUOROMETHYL)BENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C8HF7O2 |
| Molecular Weight: | 262.084 |
| Synonyms: | p-Toluicacid, heptafluoro- (7CI,8CI);2,3,5,6-Tetrafluoro-4-trifluoromethylbenzoicacid;4-Perfluorotoluic acid;Perfluoro-4-methylbenzoic acid; |
| Density: | 1.559 g/cm3 |
| Melting Point: | 109-110 °C |
| Boiling Point: | 224.9 °C at 760 mmHg |
| Flash Point: | 89.8 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 3265 |
| PSA: | 37.30000 |
| LogP: | 2.96000 |
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- Total:22 Page 1 of 1 1
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Specification
The Benzoic acid, 2, 3, 5, 6-tetrafluoro-4-(trifluoromethyl)-, with the CAS registry number 5216-22-8, is also known as Perfluoro-4-methylbenzoic acid. This chemical's molecular formula is C8HF7O2 and molecular weight is 262.08. What's more, its IUPAC name is 2, 3, 5, 6-Tetrafluoro-4-(trifluoromethyl)benzoic acid.
Physical properties about Benzoic acid, 2, 3, 5, 6-tetrafluoro-4-(trifluoromethyl)- are: (1)ACD/LogP: 3.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.19; (4)ACD/LogD (pH 7.4): 0.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.14; (8)ACD/KOC (pH 7.4): 1.08; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.414; (14)Molar Refractivity: 38.13 cm3; (15)Molar Volume: 152.3 cm3; (16)Polarizability: 15.11×10-24 cm3; (17)Surface Tension: 29.5 dyne/cm; (18)Density: 1.72 g/cm3; (19)Flash Point: 89.8 °C; (20)Enthalpy of Vaporization: 48.76 kJ/mol; (21)Boiling Point: 224.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0508 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of 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(=O)O)c(F)c(F)c(c1F)C(F)(F)F
(2) InChI: InChI=1/C8HF7O2/c9-3-1(7(16)17)4(10)6(12)2(5(3)11)8(13,14)15/h(H,16,17)
(3) InChIKey: VSDRQVXQXFLZEG-UHFFFAOYAG