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| CAS No.: | 321-31-3 |
|---|---|
| Name: | 3'-CHLORO-2,2,2-TRIFLUOROACETOPHENONE |
| Molecular Structure: | |
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| Formula: | C8H4ClF3O |
| Molecular Weight: | 208.567 |
| Synonyms: | Acetophenone,3'-chloro-2,2,2-trifluoro- (6CI,7CI,8CI);1-(3-Chlorophenyl)-2,2,2-trifluoroethanone;2,2,2-Trifluoro-3'-chloroacetophenone;m-Chloro-a,a,a-trifluoroacetophenone;a,a,a-Trifluoro-m-chloroacetophenone; |
| Density: | 1.396 g/cm3 |
| Boiling Point: | 216.6 °C at 760mmHg |
| Flash Point: | 84.8 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 17.07000 |
| LogP: | 3.08500 |
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Specification
The Ethanone,1-(3-chlorophenyl)-2,2,2-trifluoro-, with the CAS registry number 321-31-3, is also known as 2,2,2-Trifluoro-3'-chloroacetophenone. This chemical's molecular formula is C8H4ClF3O and molecular weight is 208.56. What's more, its IUPAC name and systematic name are the same which is called 1-(3-Chlorophenyl)-2,2,2-trifluoroethanone.
Physical properties about Ethanone,1-(3-chlorophenyl)-2,2,2-trifluoro-: (1)ACD/LogP: 2.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.99; (4)ACD/LogD (pH 7.4): 2.99; (5)ACD/BCF (pH 5.5): 111.05; (6)ACD/BCF (pH 7.4): 111.05; (7)ACD/KOC (pH 5.5): 1013.4; (8)ACD/KOC (pH 7.4): 1013.4; (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: 1.469; (14)Molar Refractivity: 41.63 cm3; (15)Molar Volume: 149.3 cm3; (16)Surface Tension: 30.8 dyne/cm; (17)Density: 1.396 g/cm3; (18)Flash Point: 84.8 °C; (19)Enthalpy of Vaporization: 45.29 kJ/mol; (20)Boiling Point: 216.6 °C at 760 mmHg; (21)Vapour Pressure: 0.139 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory systemmay. 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: O=C(c1cc(Cl)ccc1)C(F)(F)F
(2) InChI: InChI=1/C8H4ClF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H
(3) InChIKey: KYFMLRJTDPGABF-UHFFFAOYAU