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| CAS No.: | 328-99-4 |
|---|---|
| Name: | 3-(TRIFLUOROMETHYL)BENZOYL FLUORIDE |
| Article Data: | 7 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H4F4O |
| Molecular Weight: | 192.113 |
| Synonyms: | m-Toluoylfluoride, a,a,a-trifluoro- (8CI);3-(Trifluoromethyl)benzoyl fluoride;NSC 93822;m-(Trifluoromethyl)benzoyl fluoride; |
| EINECS: | 206-340-8 |
| Density: | 1.339 g/cm3 |
| Boiling Point: | 172.3 °C at 760 mmHg |
| Flash Point: | 62.2 °C |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39 |
| PSA: | 17.07000 |
| LogP: | 2.81510 |
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Specification
The Benzoyl fluoride,3-(trifluoromethyl)-, with the CAS registry number 328-99-4, is also known as m-(Trifluoromethyl)benzoyl fluoride. Its EINECS registry number is 206-340-8. This chemical's molecular formula is C8H4F4O and molecular weight is 192.11. What's more, its IUPAC name and systematic name are the same which is called 3-(Trifluoromethyl)benzoyl fluoride.
Physical properties about Benzoyl fluoride,3-(trifluoromethyl)-: (1)ACD/LogP: 3.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 112.74; (6)ACD/BCF (pH 7.4): 112.74; (7)ACD/KOC (pH 5.5): 1024.44; (8)ACD/KOC (pH 7.4): 1024.44; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.426; (14)Molar Refractivity: 36.79 cm3; (15)Molar Volume: 143.4 cm3; (16)Surface Tension: 24.5 dyne/cm; (17)Density: 1.339 g/cm3; (18)Flash Point: 62.2 °C; (19)Enthalpy of Vaporization: 40.87 kJ/mol; (20)Boiling Point: 172.3 °C at 760 mmHg; (21)Vapour Pressure: 1.34 mmHg at 25 °C.
Uses of Benzoyl fluoride,3-(trifluoromethyl)-: it is used to produce 3-Trifluoromethyl-benzaldehyde and Trifluoromethyl-benzene. The reaction occurs with reagents CO, H2, NEt3, solvent Cyclohexane and catalyst PdCl2(PPh3)2 at temperature of 175 °C for 6 hours. The yield is 25 %.
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When you are dealing with this chemical, you should be very careful. This chemical may destroy living tissue on contacting. What's more, it may cause burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c1cccc(C(F)=O)c1
(2) InChI: InChI=1/C8H4F4O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H
(3) InChIKey: LTHOSILCKUBBIS-UHFFFAOYAH