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688810-12-0 molecular structure
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[4-(difluoromethoxy)phenyl]boronic acid

ChemBase ID: 94213
Molecular Formular: C7H7BF2O3
Molecular Mass: 187.9364864
Monoisotopic Mass: 188.04563092
SMILES and InChIs

SMILES:
B(c1ccc(cc1)OC(F)F)(O)O
Canonical SMILES:
OB(c1ccc(cc1)OC(F)F)O
InChI:
InChI=1S/C7H7BF2O3/c9-7(10)13-6-3-1-5(2-4-6)8(11)12/h1-4,7,11-12H
InChIKey:
MFZNJRNTHPKCFY-UHFFFAOYSA-N

Cite this record

CBID:94213 http://www.chembase.cn/molecule-94213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(difluoromethoxy)phenyl]boronic acid
IUPAC Traditional name
4-(difluoromethoxy)phenylboronic acid
Synonyms
4-Borono-alpha,alpha-difluoroanisole
4-(Difluoromethoxy)benzeneboronic acid
CAS Number
688810-12-0
MDL Number
MFCD09864667
PubChem SID
162080868
PubChem CID
23082146

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 23082146 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.832622  H Acceptors
H Donor LogD (pH = 5.5) 2.241099 
LogD (pH = 7.4) 2.225635  Log P 2.2413 
Molar Refractivity 37.0756 cm3 Polarizability 15.66137 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Store under Argon/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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