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Acetic acid,2,2,2-trifluoro-, butyl ester

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Name

Acetic acid,2,2,2-trifluoro-, butyl ester

EINECS 206-699-0
CAS No. 367-64-6 Density 1.153 g/cm3
PSA 26.30000 LogP 1.89200
Solubility N/A Melting Point N/A
Formula C6H9F3O2 Boiling Point 100.7 °C at 760 mmHg
Molecular Weight 170.131 Flash Point 15 °C
Transport Information UN 3272 Appearance N/A
Safety 16-23-45-36/37/39-26 Risk Codes 11-34
Molecular Structure Molecular Structure of 367-64-6 (N-BUTYL TRIFLUOROACETATE) Hazard Symbols FlammableF,CorrosiveC
Synonyms

Aceticacid, trifluoro-, butyl ester (6CI,7CI,8CI,9CI);Butyl perfluoroacetate;Butyltrifluoroacetate;NSC 77658;n-Butyl trifluoroacetate;1-Butyl trifluoroacetate;AC1L2WEG;NCIOpen2_000808;Butyl 2,2,2-trifluoroacetate;CID78987;

Article Data 20

Acetic acid,2,2,2-trifluoro-, butyl ester Specification

The Acetic acid,2,2,2-trifluoro-, butyl ester with CAS registry number of 367-64-6 is also known as n-Butyl trifluoroacetate. The IUPAC name is Butyl 2,2,2-trifluoroacetate. Its EINECS registry number is 206-699-0. In addition, the formula is C6H9F3O2 and the molecular weight is 170.13.

Physical properties about this chemical are: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.09; (4)ACD/LogD (pH 7.4): 2.09; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 26.3Å2; (9)Index of Refraction: 1.354; (10)Molar Refractivity: 32.07 cm3; (11)Molar Volume: 147.4 cm3; (12)Polarizability: 12.71×10-24cm3; (13)Surface Tension: 21.9 dyne/cm; (14)Density: 1.153 g/cm3; (15)Enthalpy of Vaporization: 33.99 kJ/mol; (16)Boiling Point: 100.7 °C at 760 mmHg; (17)Vapour Pressure: 36.3 mmHg at 25 °C.

Preparation of Acetic acid,2,2,2-trifluoro-, butyl ester: it is prepared by reaction of Trifluoroacetic acid with Butan-1-ol. The reaction needs reagent conc. sulphuric acid and other condition of heating for 16 hours. The yield is about 78%.

Acetic acid,2,2,2-trifluoro-, butyl ester is prepared by reaction of Trifluoroacetic acid with Butan-1-ol

Uses of Acetic acid,2,2,2-trifluoro-, butyl ester: it is used to produce Diethyl 1-fluoro-2-trifluoromethyl-2-butoxyvinylphosphonate by reaction with Dibrom-F-methyl-di-aethylphosphonat. The reaction occurs with reagent n-BuLi and solvents Me3SiCl and tetrahydrofuran. It has two stages: the first stage needs 15 minutes at -78 °C and the second stage needs 30 minutes at the same temperature. The yield is about 74%.

Acetic acid,2,2,2-trifluoro-, butyl ester is used to produce Diethyl 1-fluoro-2-trifluoromethyl-2-butoxyvinylphosphonate by reaction with Dibrom-F-methyl-di-aethylphosphonat.

When you are using this chemical, please be cautious about it. As a chemical, it is highly flammable and it causes burns. During using it, wear suitable protective clothing, gloves and eye/face protection. Do not breathe gas/fumes/vapour/spray and keep away from sources of ignition. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. What's more, in case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
1. SMILES: FC(F)(F)C(=O)OCCCC
2. InChI: InChI=1/C6H9F3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-4H2,1H3
3. InChIKey: CLDYDTBRUJPBGU-UHFFFAOYAK
4. Std. InChI: InChI=1S/C6H9F3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-4H2,1H3
5. Std. InChIKey: CLDYDTBRUJPBGU-UHFFFAOYSA-N

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