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3-Trifluoromethylbutyric acid

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Name

3-Trifluoromethylbutyric acid

EINECS N/A
CAS No. 348-75-4 Density 1.274 g/cm3
PSA 37.30000 LogP 1.65950
Solubility N/A Melting Point N/A
Formula C5H7F3O2 Boiling Point 161.7 °C at 760 mmHg
Molecular Weight 156.105 Flash Point 51.6 °C
Transport Information UN3265 Appearance Clear to pale yellow liquid.
Safety 26-36/37/39-45 Risk Codes 34
Molecular Structure Molecular Structure of 348-75-4 (3-Trifluoromethylbutyric acid) Hazard Symbols
Synonyms

Butyricacid, 4,4,4-trifluoro-3-methyl- (7CI,8CI);3-(Trifluoromethyl)butyric acid;3-Methyl-4,4,4-trifluorobutyric acid;3-Trifluoromethylbutanoic acid;4,4,4-Trifluoro-3-methylbutanoic acid;4,4,4-Trifluoro-3-methylbutyric acid;

Article Data 7

3-Trifluoromethylbutyric acid Specification

The 3-Trifluoromethylbutyric acid with the cas number 348-75-4 is also called Butanoic acid,4,4,4-trifluoro-3-methyl-. Both the systematic name and IUPAC name are 4,4,4-trifluoro-3-methylbutanoic acid. Its molecular formula is C5H7F3O2. This chemical is clear to pale yellow liquid.

The properties of the chemical are: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.19; (4)ACD/LogD (pH 7.4): -1.94; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.19; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.362; (14)Molar Refractivity: 27.19 cm3; (15)Molar Volume: 122.4 cm3; (16)Polarizability: 10.78×10-24cm3; (17)Surface Tension: 25 dyne/cm; (18)Enthalpy of Vaporization: 43.92 kJ/mol; (19)Vapour Pressure: 1.16 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical can cause burns. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Finally, in case of accident or if you feel unwell, you should seek medical advice immediately (show the label whenever possible).

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)C(C)CC(=O)O
(2)InChI: InChI=1/C5H7F3O2/c1-3(2-4(9)10)5(6,7)8/h3H,2H2,1H3,(H,9,10)
(3)InChIKey: FFZMMBKGTNDVRX-UHFFFAOYAF

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