Home > Compound List > Compound details
947533-11-1 molecular structure
click picture or here to close

[2-(difluoromethoxy)phenyl]boronic acid

ChemBase ID: 94285
Molecular Formular: C7H7BF2O3
Molecular Mass: 187.9364864
Monoisotopic Mass: 188.04563092
SMILES and InChIs

SMILES:
B(c1c(cccc1)OC(F)F)(O)O
Canonical SMILES:
FC(Oc1ccccc1B(O)O)F
InChI:
InChI=1S/C7H7BF2O3/c9-7(10)13-6-4-2-1-3-5(6)8(11)12/h1-4,7,11-12H
InChIKey:
HTVPSERVQUKECA-UHFFFAOYSA-N

Cite this record

CBID:94285 http://www.chembase.cn/molecule-94285.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(difluoromethoxy)phenyl]boronic acid
IUPAC Traditional name
2-(difluoromethoxy)phenylboronic acid
Synonyms
(2-(Difluoromethoxy)phenyl)boronic acid
2-(Difluoromethoxy)benzeneboronic acid
CAS Number
947533-11-1
MDL Number
MFCD09864668
PubChem SID
162080939
PubChem CID
43145272

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 43145272 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.357237  H Acceptors
H Donor LogD (pH = 5.5) 2.2407005 
LogD (pH = 7.4) 2.1960704  Log P 2.2413 
Molar Refractivity 37.0756 cm3 Polarizability 15.66345 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
Corrosive expand Show data source
Purity
95+% 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