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1072944-20-7 molecular structure
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[6-(4-fluorophenyl)pyridin-3-yl]boronic acid

ChemBase ID: 296426
Molecular Formular: C11H9BFNO2
Molecular Mass: 217.0040632
Monoisotopic Mass: 217.07103715
SMILES and InChIs

SMILES:
B(c1ccc(nc1)c1ccc(cc1)F)(O)O
Canonical SMILES:
Fc1ccc(cc1)c1ccc(cn1)B(O)O
InChI:
InChI=1S/C11H9BFNO2/c13-10-4-1-8(2-5-10)11-6-3-9(7-14-11)12(15)16/h1-7,15-16H
InChIKey:
COZZGWRIBKHUFL-UHFFFAOYSA-N

Cite this record

CBID:296426 http://www.chembase.cn/molecule-296426.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[6-(4-fluorophenyl)pyridin-3-yl]boronic acid
IUPAC Traditional name
6-(4-fluorophenyl)pyridin-3-ylboronic acid
Synonyms
6-(4-Fluorophenyl)pyridine-3-boronic acid
6-(4-氟苯基)吡啶-3-硼酸
CAS Number
1072944-20-7
MDL Number
MFCD09037487
PubChem SID
180681957
PubChem CID
44755182

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 44755182 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.457405  H Acceptors
H Donor LogD (pH = 5.5) 2.5468855 
LogD (pH = 7.4) 2.5145595  Log P 2.5509 
Molar Refractivity 53.4272 cm3 Polarizability 23.231628 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 100°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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