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15052-92-3 molecular structure
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1,1,1,3,4,4-hexafluoro-2-(trifluoromethyl)but-3-en-2-ol

ChemBase ID: 99003
Molecular Formular: C5HF9O
Molecular Mass: 248.0464688
Monoisotopic Mass: 247.98836863
SMILES and InChIs

SMILES:
FC(=C(C(C(F)(F)F)(C(F)(F)F)O)F)F
Canonical SMILES:
FC(=C(C(C(F)(F)F)(C(F)(F)F)O)F)F
InChI:
InChI=1S/C5HF9O/c6-1(2(7)8)3(15,4(9,10)11)5(12,13)14/h15H
InChIKey:
GPNSSQNOXHTBQP-UHFFFAOYSA-N

Cite this record

CBID:99003 http://www.chembase.cn/molecule-99003.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1,3,4,4-hexafluoro-2-(trifluoromethyl)but-3-en-2-ol
IUPAC Traditional name
1,1,1,3,4,4-hexafluoro-2-(trifluoromethyl)but-3-en-2-ol
Synonyms
2-(Trifluorovinyl)hexafluoroisopropanol
1,1,1,3,4,4-Hexafluoro-2-(trifluoromethyl)but-3-en-2-ol
Perfluoro-2-methylbut-3-en-2-ol 97+%
CAS Number
15052-92-3
PubChem SID
162085305
PubChem CID
17787022

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC6437 external link Add to cart Please log in.
Data Source Data ID
PubChem 17787022 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3635607  H Acceptors
H Donor LogD (pH = 5.5) 2.0053043 
LogD (pH = 7.4) 0.9910349  Log P 2.0609713 
Molar Refractivity 39.1414 cm3 Polarizability 10.521646 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
85-86°C/760mm expand Show data source
Density
1.600 expand Show data source
Storage Warning
Corrosive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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