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220239-66-7 molecular structure
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3-(trifluoromethoxy)benzene-1-thiol

ChemBase ID: 12162
Molecular Formular: C7H5F3OS
Molecular Mass: 194.1742096
Monoisotopic Mass: 194.00132044
SMILES and InChIs

SMILES:
c1cc(cc(c1)S)OC(F)(F)F
Canonical SMILES:
Sc1cccc(c1)OC(F)(F)F
InChI:
InChI=1S/C7H5F3OS/c8-7(9,10)11-5-2-1-3-6(12)4-5/h1-4,12H
InChIKey:
GEJGGOYNWFQKKH-UHFFFAOYSA-N

Cite this record

CBID:12162 http://www.chembase.cn/molecule-12162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(trifluoromethoxy)benzene-1-thiol
IUPAC Traditional name
3-(trifluoromethoxy)benzenethiol
Synonyms
3-(Trifluoromethoxy)thiophenol
3-(Trifluoromethoxy)benzenethiol
3-Thio-alpha,alpha,alpha-trifluoroanisole
3-(Trifluoromethoxy)thiophenol 97%
3-(Trifluoromethoxy)thiophenol
3-(三氟甲氧基)苯硫酚
CAS Number
220239-66-7
EC Number
000-000-0
MDL Number
MFCD01320799
PubChem SID
160975469
PubChem CID
2777357

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777357 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.963068  H Acceptors
H Donor LogD (pH = 5.5) 2.902598 
LogD (pH = 7.4) 2.1101708  Log P 3.4975646 
Molar Refractivity 37.1381 cm3 Polarizability 15.291979 Å3
Polar Surface Area 9.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.477 expand Show data source
1.4770 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT, STENCH expand Show data source
Toxic/Harmful/Stench/Air Sensitive/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2810 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-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
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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