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118289-07-9 molecular structure
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(2,4,6-trifluorophenyl)methanol

ChemBase ID: 8163
Molecular Formular: C7H5F3O
Molecular Mass: 162.1092096
Monoisotopic Mass: 162.02924944
SMILES and InChIs

SMILES:
c1c(cc(c(c1F)CO)F)F
Canonical SMILES:
OCc1c(F)cc(cc1F)F
InChI:
InChI=1S/C7H5F3O/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2,11H,3H2
InChIKey:
YJQDVBPZXNALEE-UHFFFAOYSA-N

Cite this record

CBID:8163 http://www.chembase.cn/molecule-8163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,4,6-trifluorophenyl)methanol
IUPAC Traditional name
(2,4,6-trifluorophenyl)methanol
Synonyms
(2,4,6-Trifluorophenyl)methanol
2,4,6-Trifluorobenzyl alcohol 97%
2,4,6-Trifluorobenzyl alcohol
2,4,6-Trifluorobenzyl alcohol
2,4,6-三氟苯甲醇
CAS Number
118289-07-9
MDL Number
MFCD00061207
PubChem SID
160971470
PubChem CID
2777037

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777037 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.989074  H Acceptors
H Donor LogD (pH = 5.5) 1.6340019 
LogD (pH = 7.4) 1.6340017  Log P 1.6340019 
Molar Refractivity 33.5231 cm3 Polarizability 12.128575 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
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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