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400-52-2 molecular structure
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tert-butyl 2,2,2-trifluoroacetate

ChemBase ID: 9485
Molecular Formular: C6H9F3O2
Molecular Mass: 170.1296696
Monoisotopic Mass: 170.05546419
SMILES and InChIs

SMILES:
O(C(=O)C(F)(F)F)C(C)(C)C
Canonical SMILES:
O=C(C(F)(F)F)OC(C)(C)C
InChI:
InChI=1S/C6H9F3O2/c1-5(2,3)11-4(10)6(7,8)9/h1-3H3
InChIKey:
UQJLSMYQBOJUGG-UHFFFAOYSA-N

Cite this record

CBID:9485 http://www.chembase.cn/molecule-9485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2,2,2-trifluoroacetate
IUPAC Traditional name
tert-butyl 2,2,2-trifluoroacetate
Synonyms
t-Butyl trifluoroacetate
Trifluoroacetic acid tert-butyl ester
tert-Butyl 2,2,2-trifluoroethanoate
tert-Butyl trifluoroacetate 98%
CAS Number
400-52-2
MDL Number
MFCD00780927
PubChem SID
160972792
PubChem CID
136244

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 136244 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1088367  LogD (pH = 7.4) 2.1088367 
Log P 2.1088367  Molar Refractivity 32.2286 cm3
Polarizability 12.199558 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
83°C expand Show data source
Refractive Index
1.332 expand Show data source
Storage Warning
Flammable expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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