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114152-19-1 molecular structure
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(2,3,6-trifluorophenyl)methanol

ChemBase ID: 8161
Molecular Formular: C7H5F3O
Molecular Mass: 162.1092096
Monoisotopic Mass: 162.02924944
SMILES and InChIs

SMILES:
c1cc(c(c(c1F)CO)F)F
Canonical SMILES:
OCc1c(F)ccc(c1F)F
InChI:
InChI=1S/C7H5F3O/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2,11H,3H2
InChIKey:
DWOWBLURUYIVOU-UHFFFAOYSA-N

Cite this record

CBID:8161 http://www.chembase.cn/molecule-8161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3,6-trifluorophenyl)methanol
IUPAC Traditional name
(2,3,6-trifluorophenyl)methanol
Synonyms
(2,3,6-Trifluorophenyl)methanol
2,3,6-Trifluorobenzyl alcohol 97%
2,3,6-Trifluorobenzyl alcohol
2,3,6-Trifluorobenzyl alcohol
2,3,6-三氟苯甲醇
CAS Number
114152-19-1
MDL Number
MFCD00061205
PubChem SID
24868470
160971468
PubChem CID
145500

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.879564  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 12.127056 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
43-44°C expand Show data source
43-45 °C(lit.) expand Show data source
43-45°C expand Show data source
44-48°C expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
113 °C expand Show data source
235 °F expand Show data source
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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/38 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 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Purity
97% expand Show data source
Linear Formula
F3C6H2CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 449350 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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