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379-18-0 molecular structure
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2,2,2-trifluoro-1,1-diphenylethan-1-ol

ChemBase ID: 11773
Molecular Formular: C14H11F3O
Molecular Mass: 252.2317496
Monoisotopic Mass: 252.07619963
SMILES and InChIs

SMILES:
C(c1ccccc1)(c1ccccc1)(C(F)(F)F)O
Canonical SMILES:
OC(C(F)(F)F)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C14H11F3O/c15-14(16,17)13(18,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,18H
InChIKey:
MJZYEOYNWIIQIV-UHFFFAOYSA-N

Cite this record

CBID:11773 http://www.chembase.cn/molecule-11773.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1,1-diphenylethan-1-ol
IUPAC Traditional name
2,2,2-trifluoro-1,1-diphenylethanol
Synonyms
a-(Trifluoromethyl)benzhydrol
Diphenyl(trifluoromethyl)carbinol
α-(Trifluoromethyl)benzhydrol
CAS Number
379-18-0
MDL Number
MFCD00021800
PubChem SID
160975080
PubChem CID
238346

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 238346 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.024826  H Acceptors
H Donor LogD (pH = 5.5) 3.7302687 
LogD (pH = 7.4) 3.7292535  Log P 3.7302816 
Molar Refractivity 62.6974 cm3 Polarizability 23.386467 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant 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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