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886501-26-4 molecular structure
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4-fluoro-3-(trifluoromethoxy)phenol

ChemBase ID: 296314
Molecular Formular: C7H4F4O2
Molecular Mass: 196.0990728
Monoisotopic Mass: 196.01474225
SMILES and InChIs

SMILES:
c1cc(c(cc1O)OC(F)(F)F)F
Canonical SMILES:
FC(Oc1cc(O)ccc1F)(F)F
InChI:
InChI=1S/C7H4F4O2/c8-5-2-1-4(12)3-6(5)13-7(9,10)11/h1-3,12H
InChIKey:
FFKOYFSLPUOIJU-UHFFFAOYSA-N

Cite this record

CBID:296314 http://www.chembase.cn/molecule-296314.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-3-(trifluoromethoxy)phenol
IUPAC Traditional name
4-fluoro-3-(trifluoromethoxy)phenol
Synonyms
4-Fluoro-3-(trifluoromethoxy)phenol
4-氟-3-三氟甲氧苯酚
CAS Number
886501-26-4
MDL Number
MFCD06660257
PubChem SID
180681845
PubChem CID
17750703

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 17750703 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.107389  H Acceptors
H Donor LogD (pH = 5.5) 3.2433875 
LogD (pH = 7.4) 3.23511  Log P 3.243494 
Molar Refractivity 31.3256 cm3 Polarizability 12.965653 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.4350 expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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