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| CAS No.: | 2365-82-4 |
|---|---|
| Name: | Methyl 4,4,4-trifluorobutyrate |
| Article Data: | 5 |
| Molecular Structure: | |
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|
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| Formula: | C5H7F3O2 |
| Molecular Weight: | 156.105 |
| Synonyms: | Methyl 4,4,4-trifluorobutyrate;Methyl 4,4,4-trifluorobutanoate; |
| EINECS: | 219-122-2 |
| Density: | 1.192 g/cm3 |
| Boiling Point: | 71.1 °C at 760 mmHg |
| Flash Point: | -16℃ |
| Hazard Symbols: |
 F; Xi
|
| Risk Codes: | 10 |
| Safety: | 16 |
| Transport Information: | UN 3272 |
| PSA: | 26.30000 |
| LogP: | 1.50190 |
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Specification
The Methyl 4,4,4-trifluorobutyrate, with the CAS registry number of 2365-82-4, is also known as Methyl 4,4,4-trifluorobutyrate. The molecular formula of this chemical is C5H7F3O2 and its molecular weight is 156.1. What's more, its systematic name is Methyl 4,4,4-trifluorobutanoate.
Physical properties about Methyl 4,4,4-trifluorobutyrate are: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.36; (4)ACD/LogD (pH 7.4): 1.36; (5)ACD/BCF (pH 5.5): 6.34; (6)ACD/BCF (pH 7.4): 6.34; (7)ACD/KOC (pH 5.5): 130.62; (8)ACD/KOC (pH 7.4): 130.62; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.339; (14)Molar Refractivity: 27.44 cm3; (15)Molar Volume: 130.9 cm3; (16)Polarizability: 10.88×10-24 cm3; (17)Surface Tension: 20.7 dyne/cm; (18)Density: 1.192 g/cm3; (19)Enthalpy of Vaporization: 31.26 kJ/mol; (20)Boiling Point: 71.1 °C at 760 mmHg; (21)Vapour Pressure: 126 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it may cause inflammation to the skin or other mucous membranes. Besides, this chemical is highly flammable, and it may catch fire in contact with an ignition source. Hence, keep it away from sources of ignition.
You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)CCC(=O)OC
(2) InChI: InChI=1/C5H7F3O2/c1-10-4(9)2-3-5(6,7)8/h2-3H2,1H3
(3) InChIKey: RVNWLMWNUJPCQD-UHFFFAOYAF