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| CAS No.: | 2268-16-8 |
|---|---|
| Name: | 2,4,5-TRIFLUOROPHENOL |
| Molecular Structure: | |
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| Formula: | C6H3F3O |
| Molecular Weight: | 148.084 |
| Synonyms: | 2,4,5-Trifluorophenol;Phenol, 2,4,5-trifluoro-; |
| Density: | 1.473 g/cm3 |
| Melting Point: | 37-42 °C |
| Boiling Point: | 169.5 °C at 760 mmHg |
| Flash Point: | 55 °C |
| Appearance: | white crystalline powder or chunks |
| Hazard Symbols: | C-F,Xi |
| Risk Codes: | 34-20/21/22-11-36/37/38 |
| Safety: | 45-36/37/39-26-16-36 |
| Transport Information: | UN 1993 |
| PSA: | 20.23000 |
| LogP: | 1.80950 |
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Specification
The 2,4,5-Trifluorophenol, with the CAS registry number 2268-16-8, is also called Phenol, 2,4,5-trifluoro-. It is a kind of white crystalline powder or chunks, and belongs to the product category of Aromatic Phenols. And the molecular formula of the chemical is C6H3F3O.
The characteristics of 2,4,5-Trifluorophenol are as followings: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.46; (4)ACD/LogD (pH 7.4): 2.3; (5)ACD/BCF (pH 5.5): 43.46; (6)ACD/BCF (pH 7.4): 29.98; (7)ACD/KOC (pH 5.5): 516.97; (8)ACD/KOC (pH 7.4): 356.55; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.471; (14)Molar Refractivity: 28.11 cm3; (15)Molar Volume: 100.4 cm3; (16)Polarizability: 11.14×10-24cm3; (17)Surface Tension: 34.5 dyne/cm; (18)Density: 1.473 g/cm3; (19)Flash Point: 55 °C; (20)Enthalpy of Vaporization: 42.26 kJ/mol; (21)Boiling Point: 169.5 °C at 760 mmHg; (22)Vapour Pressure: 1.16 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1c(F)cc(O)c(F)c1
(2)InChI: InChI=1/C6H3F3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
(3)InChIKey: ODGMYCITQAIRCI-UHFFFAOYAE