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1072945-00-6 molecular structure
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2,6-difluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

ChemBase ID: 296366
Molecular Formular: C11H14BF2NO2
Molecular Mass: 241.0421664
Monoisotopic Mass: 241.10856553
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1ccc(nc1F)F
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccc(nc1F)F
InChI:
InChI=1S/C11H14BF2NO2/c1-10(2)11(3,4)17-12(16-10)7-5-6-8(13)15-9(7)14/h5-6H,1-4H3
InChIKey:
CLDFZDCZPCIBKO-UHFFFAOYSA-N

Cite this record

CBID:296366 http://www.chembase.cn/molecule-296366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-difluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
IUPAC Traditional name
2,6-difluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Synonyms
2,6-Difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
2,6-Difluoropyridine-3-boronic acid pinacol ester
2,6-二氟吡啶-3-硼酸频哪醇酯
CAS Number
1072945-00-6
MDL Number
MFCD09037475
PubChem SID
180681897
PubChem CID
44755153

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 44755153 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7819  LogD (pH = 7.4) 3.7819 
Log P 3.7819  Molar Refractivity 56.0184 cm3
Polarizability 22.52857 Å3 Polar Surface Area 31.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
50-53°C 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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