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368-63-8 molecular structure
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1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol

ChemBase ID: 99826
Molecular Formular: C10H8F6O
Molecular Mass: 258.1603392
Monoisotopic Mass: 258.0479342
SMILES and InChIs

SMILES:
OC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
Canonical SMILES:
CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O
InChI:
InChI=1S/C10H8F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-5,17H,1H3
InChIKey:
MMSCIQKQJVBPIR-UHFFFAOYSA-N

Cite this record

CBID:99826 http://www.chembase.cn/molecule-99826.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol
IUPAC Traditional name
1-[3,5-bis(trifluoromethyl)phenyl]ethanol
Synonyms
1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-ol
alpha-Methyl-3,5-bis(trifluoromethyl)benzyl alcohol 99+%
1-(3,5-Bis(trifluoromethyl)phenyl)ethanol
1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol
CAS Number
368-63-8
MDL Number
MFCD01632521
PubChem SID
162086073
PubChem CID
6425739

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6425739 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.624308  H Acceptors
H Donor LogD (pH = 5.5) 3.378168 
LogD (pH = 7.4) 3.378168  Log P 3.378168 
Molar Refractivity 49.2401 cm3 Polarizability 17.407524 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)
Melting Point
71 - 73°C expand Show data source
Hydrophobicity(logP)
3.179 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
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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