Home > Compound List > Compound details
461-84-7 molecular structure
click picture or here to close

4-[(trifluoromethyl)sulfanyl]phenol

ChemBase ID: 9335
Molecular Formular: C7H5F3OS
Molecular Mass: 194.1742096
Monoisotopic Mass: 194.00132044
SMILES and InChIs

SMILES:
c1c(ccc(c1)O)SC(F)(F)F
Canonical SMILES:
FC(Sc1ccc(cc1)O)(F)F
InChI:
InChI=1S/C7H5F3OS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H
InChIKey:
YYCPTWHVKSATQK-UHFFFAOYSA-N

Cite this record

CBID:9335 http://www.chembase.cn/molecule-9335.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(trifluoromethyl)sulfanyl]phenol
IUPAC Traditional name
4-[(trifluoromethyl)sulfanyl]phenol
Synonyms
4-(Trifluoromethylthio)phenol
4-[(Trifluoromethyl)sulphanyl]phenol
4-(Trifluoromethylthio)phenol 97%
4-(Trifluoromethylthio)phenol
4-Trifluoromethylmercaptophenol
4-[(trifluoromethyl)thio]phenol
4-((Trifluoromethyl)thio)phenol
4-(三氟甲硫基)苯酚
CAS Number
461-84-7
MDL Number
MFCD00036035
PubChem SID
160972642
24870635
PubChem CID
3815158

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.943838  H Acceptors
H Donor LogD (pH = 5.5) 3.6382515 
LogD (pH = 7.4) 3.6262445  Log P 3.6384068 
Molar Refractivity 41.0244 cm3 Polarizability 15.241031 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
56-57°C expand Show data source
57-60 °C(lit.) expand Show data source
57-60°C expand Show data source
57-60°C expand Show data source
Boiling Point
77-78 °C/7 mmHg(lit.) expand Show data source
77-78°C expand Show data source
77-78°C/7mm expand Show data source
77-78°C/7mm expand Show data source
Storage Warning
Irritant expand Show data source
IRRITANT, STENCH 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
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
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 Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
CF3SC6H4OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 470082 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle