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107103-95-7 molecular structure
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4,4,4-trifluoro-2-methylbutan-1-ol

ChemBase ID: 7397
Molecular Formular: C5H9F3O
Molecular Mass: 142.1195696
Monoisotopic Mass: 142.06054957
SMILES and InChIs

SMILES:
OCC(CC(F)(F)F)C
Canonical SMILES:
OCC(CC(F)(F)F)C
InChI:
InChI=1S/C5H9F3O/c1-4(3-9)2-5(6,7)8/h4,9H,2-3H2,1H3
InChIKey:
SSXCXTKPQAFQAP-UHFFFAOYSA-N

Cite this record

CBID:7397 http://www.chembase.cn/molecule-7397.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,4-trifluoro-2-methylbutan-1-ol
IUPAC Traditional name
4,4,4-trifluoro-2-methylbutan-1-ol
Synonyms
2-Methyl-4,4,4-trifluorobutanol
2-Methyl-4,4,4-trifluorobutanol 95%
CAS Number
107103-95-7
MDL Number
MFCD00190639
PubChem SID
160970704
PubChem CID
2775532

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.464673  H Acceptors
H Donor LogD (pH = 5.5) 1.3604563 
LogD (pH = 7.4) 1.3604563  Log P 1.3604563 
Molar Refractivity 27.3898 cm3 Polarizability 10.141085 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
134°C expand Show data source
Storage Warning
FLAMMABLE expand Show data source
Flammable expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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