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CAS No.: | 651-80-9 |
---|---|
Name: | 2,3,5,6-TETRAFLUOROBENZOTRIFLUORIDE |
Article Data: | 40 |
Molecular Structure: | |
Formula: | C7HF7 |
Molecular Weight: | 218.074 |
Synonyms: | 2,3,5,6-Tetrafluorobenzotrifluoride;1,2,4,5-Tetrafluoro-3-(trifluoromethyl)benzene;Toluene, α,α,α,2,3,5,6-heptafluoro-;α,α,α,2,3,5,6-Heptafluorotoluene; |
EINECS: | -0 |
Density: | 1.56 g/cm3 |
Melting Point: | 111-112 °C(lit.) |
Boiling Point: | 112.4 °C at 760 mmHg |
Flash Point: | 19.7 °C |
Hazard Symbols: | Xi |
Risk Codes: | 10-36/37/38 |
Safety: | 16-26-36/37/39 |
PSA: | 0.00000 |
LogP: | 3.26180 |
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The Benzene,1,2,4,5-tetrafluoro-3-(trifluoromethyl)-, with the CAS registry number 651-80-9, is also known as 2,3,5,6-Tetrafluorobenzotrifluoride. This chemical's molecular formula is C7HF7 and molecular weight is 218.07. What's more, its IUPAC name is 1,2,4,5-tetrafluoro-3-(trifluoromethyl)benzene.
Physical properties of Benzene,1,2,4,5-tetrafluoro-3-(trifluoromethyl)- are: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.76; (4)ACD/LogD (pH 7.4): 2.76; (5)ACD/BCF (pH 5.5): 73.09; (6)ACD/BCF (pH 7.4): 73.09; (7)ACD/KOC (pH 5.5): 751.19; (8)ACD/KOC (pH 7.4): 751.19; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.364; (14)Molar Refractivity: 31.2 cm3; (15)Molar Volume: 139.7 cm3; (16)Polarizability: 12.37×10-24cm3; (17)Surface Tension: 19.2 dyne/cm; (18)Density: 1.56 g/cm3; (19)Flash Point: 19.7 °C; (20)Enthalpy of Vaporization: 33.65 kJ/mol; (21)Boiling Point: 112.4 °C at 760 mmHg; (22)Vapour Pressure: 25.7 mmHg at 25°C.
Preparation: this chemical can be prepared by pentafluoro-trifluoromethyl-benzene at the temperature of 20°C. This reaction will need reagents Zn, NH4OH with the reaction time of 39 hours. The yield is about 86%.
Uses of Benzene,1,2,4,5-tetrafluoro-3-(trifluoromethyl)-: it can be used to produce 4-H-4-chlorodecafluoro-1-methylcyclohexene at the temperature from -90°C to -80°C. It will need reagents chlorine trifluoride, boron trifluoride and solvent ClSO2F with the reaction time of 25 min. The yield is about 39%.
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 flammable. What's more, the product is irritating to eyes, respiratory system and skin. You should keep it away from sources of ignition - No smoking. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(c(F)c(F)cc1F)C(F)(F)F
(2)Std. InChI: InChI=1S/C7HF7/c8-2-1-3(9)6(11)4(5(2)10)7(12,13)14/h1H
(3)Std. InChIKey: ZVPAJILXQHMKMT-UHFFFAOYSA-N