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Benzoyl fluoride,3-(trifluoromethyl)-

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Name

Benzoyl fluoride,3-(trifluoromethyl)-

EINECS 206-340-8
CAS No. 328-99-4 Density 1.339 g/cm3
PSA 17.07000 LogP 2.81510
Solubility N/A Melting Point N/A
Formula C8H4F4O Boiling Point 172.3 °C at 760 mmHg
Molecular Weight 192.113 Flash Point 62.2 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 34
Molecular Structure Molecular Structure of 328-99-4 (3-(TRIFLUOROMETHYL)BENZOYL FLUORIDE) Hazard Symbols CorrosiveC
Synonyms

m-Toluoylfluoride, a,a,a-trifluoro- (8CI);3-(Trifluoromethyl)benzoyl fluoride;NSC 93822;m-(Trifluoromethyl)benzoyl fluoride;

Article Data 7

Benzoyl fluoride,3-(trifluoromethyl)- 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 %.

Benzoyl fluoride,3-(trifluoromethyl)- is used to produce 3-Trifluoromethyl-benzaldehyde and Trifluoromethyl-benzene

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

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