Home > Compound List > Compound details
61721-07-1 molecular structure
click picture or here to close

4-fluoro-3-(trifluoromethyl)phenol

ChemBase ID: 7321
Molecular Formular: C7H4F4O
Molecular Mass: 180.0996728
Monoisotopic Mass: 180.01982763
SMILES and InChIs

SMILES:
c1cc(c(cc1O)C(F)(F)F)F
Canonical SMILES:
Oc1ccc(c(c1)C(F)(F)F)F
InChI:
InChI=1S/C7H4F4O/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,12H
InChIKey:
DHPCRFYUUWAGAH-UHFFFAOYSA-N

Cite this record

CBID:7321 http://www.chembase.cn/molecule-7321.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-3-(trifluoromethyl)phenol
IUPAC Traditional name
4-fluoro-3-(trifluoromethyl)phenol
Synonyms
4-Fluoro-3-(trifluoromethyl)phenol
4-Fluoro-3-(trifluoromethyl)phenol
2-Fluoro-5-hydroxybenzotrifluoride 98%
4-Fluoro-3-trifluoromethylphenol
alpha,alpha,alpha-4-Tetrafluoro-m-cresol
2-Fluoro-5-hydroxybenzotrifluoride
4-Fluoro-3-(trifluoromethyl)phenol
4-氟-3-三氟甲基苯酚
CAS Number
61721-07-1
EC Number
432-560-0
MDL Number
MFCD00043875
Beilstein Number
2098736
PubChem SID
160970628
PubChem CID
601854

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.844052  H Acceptors
H Donor LogD (pH = 5.5) 2.6900356 
LogD (pH = 7.4) 2.6749794  Log P 2.6902308 
Molar Refractivity 34.229 cm3 Polarizability 12.145151 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)
Boiling Point
84-86°C/15mm expand Show data source
84-86°C/15mm expand Show data source
Refractive Index
1.45 expand Show data source
1.4500 expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
UN Number
UN3265 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
20-35-43-51/53 expand Show data source
Safety Statements
26-28-36/37/39-45-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Hazard statements
H314-H318-H332-H317-H411-H401 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

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