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937-00-8 molecular structure
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3-(trifluoromethyl)benzene-1-thiol

ChemBase ID: 9296
Molecular Formular: C7H5F3S
Molecular Mass: 178.1748096
Monoisotopic Mass: 178.00640582
SMILES and InChIs

SMILES:
FC(F)(F)c1cc(S)ccc1
Canonical SMILES:
Sc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C7H5F3S/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H
InChIKey:
SCURCOWZQJIUGR-UHFFFAOYSA-N

Cite this record

CBID:9296 http://www.chembase.cn/molecule-9296.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(trifluoromethyl)benzene-1-thiol
IUPAC Traditional name
3-(trifluoromethyl)benzenethiol
Synonyms
3-Mercaptobenzotrifluoride
3-(Trifluoromethyl)thiophenol 98%
3-(trifluoromethyl)benzene-1-thiol
3-(Trifluoromethyl)thiophenol
3-(Trifluoromethyl)benzenethiol
3-(Trifluoromethyl)thiophenol
3-(三氟甲基)苯硫酚
CAS Number
937-00-8
MDL Number
MFCD00041142
Beilstein Number
1943114
PubChem SID
160972603
PubChem CID
136751

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.0670776  H Acceptors
H Donor LogD (pH = 5.5) 2.4169664 
LogD (pH = 7.4) 1.5668032  Log P 2.9443014 
Molar Refractivity 40.0415 cm3 Polarizability 14.502631 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
55-59°C/14mm expand Show data source
71-72°C/20mm expand Show data source
Refractive Index
1.49 expand Show data source
1.4900 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT, STENCH expand Show data source
Toxic/Stench 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
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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