Name: 3-Trifluoromethylbutyric acid
SKU: 348-75-4

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Basic Information

Molecular Structure:
CAS No.:	348-75-4
Name:	3-Trifluoromethylbutyric acid
Article Data:	7

Formula:	C₅H₇F₃O₂
Molecular Weight:	156.105
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;
Density:	1.274 g/cm³
Boiling Point:	161.7 °C at 760 mmHg
Flash Point:	51.6 °C
Appearance:	Clear to pale yellow liquid.
Hazard Symbols:
Risk Codes:	34
Safety:	26-36/37/39-45
Transport Information:	UN3265
PSA:	37.30000
LogP:	1.65950

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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