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871125-93-8 molecular structure
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(2,6-difluoro-4-formylphenyl)boronic acid

ChemBase ID: 802023
Molecular Formular: C7H5BF2O3
Molecular Mass: 185.9206064
Monoisotopic Mass: 186.02998086
SMILES and InChIs

SMILES:
B(O)(O)c1c(cc(cc1F)C=O)F
Canonical SMILES:
O=Cc1cc(F)c(c(c1)F)B(O)O
InChI:
InChI=1S/C7H5BF2O3/c9-5-1-4(3-11)2-6(10)7(5)8(12)13/h1-3,12-13H
InChIKey:
NQBHBNIZBDDDRH-UHFFFAOYSA-N

Cite this record

CBID:802023 http://www.chembase.cn/molecule-802023.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,6-difluoro-4-formylphenyl)boronic acid
IUPAC Traditional name
2,6-difluoro-4-formylphenylboronic acid
Synonyms
(2,6-DIFLUORO-4-FORMYLPHENYL)BORONIC ACID
CAS Number
871125-93-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18402 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18402 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.543534  H Acceptors
H Donor LogD (pH = 5.5) 1.59041 
LogD (pH = 7.4) 1.3594058  Log P 1.5943 
Molar Refractivity 37.6203 cm3 Polarizability 15.012173 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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