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850589-55-8 molecular structure
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[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid

ChemBase ID: 99682
Molecular Formular: C8H7BF4O3
Molecular Mass: 237.9439928
Monoisotopic Mass: 238.04243736
SMILES and InChIs

SMILES:
OB(c1cc(cc(c1)F)OCC(F)(F)F)O
Canonical SMILES:
Fc1cc(OCC(F)(F)F)cc(c1)B(O)O
InChI:
InChI=1S/C8H7BF4O3/c10-6-1-5(9(14)15)2-7(3-6)16-4-8(11,12)13/h1-3,14-15H,4H2
InChIKey:
PNKCVIOQOZYOLD-UHFFFAOYSA-N

Cite this record

CBID:99682 http://www.chembase.cn/molecule-99682.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid
IUPAC Traditional name
3-fluoro-5-(2,2,2-trifluoroethoxy)phenylboronic acid
Synonyms
(2,2,2-Trifluoroethyl) (3-borono-5-fluorophenyl)ether
3-Fluoro-5-(2,2,2-trifluoroethoxy)benzeneboronic acid 98%
(3-Fluoro-5-(2,2,2-trifluoroethoxy)phenyl)boronic acid
CAS Number
850589-55-8
MDL Number
MFCD09475814
PubChem SID
162085939
PubChem CID
44717684

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717684 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.488912  H Acceptors
H Donor LogD (pH = 5.5) 2.501157 
LogD (pH = 7.4) 2.4677558  Log P 2.5016 
Molar Refractivity 42.7332 cm3 Polarizability 17.275185 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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