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561328-69-6 molecular structure
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potassium trifluoro(pyridin-3-yl)boranuide

ChemBase ID: 142985
Molecular Formular: C5H4BF3KN
Molecular Mass: 184.9964696
Monoisotopic Mass: 185.00259587
SMILES and InChIs

SMILES:
[B-](c1cccnc1)(F)(F)F.[K+]
Canonical SMILES:
F[B-](c1cccnc1)(F)F.[K+]
InChI:
InChI=1S/C5H4BF3N.K/c7-6(8,9)5-2-1-3-10-4-5;/h1-4H;/q-1;+1
InChIKey:
MNCKCIOWIHHCSC-UHFFFAOYSA-N

Cite this record

CBID:142985 http://www.chembase.cn/molecule-142985.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium trifluoro(pyridin-3-yl)boranuide
IUPAC Traditional name
potassium trifluoro(pyridin-3-yl)boranuide
Synonyms
Potassium pyridine-3-trifluoroborate
吡啶-3-三氟硼酸钾
CAS Number
561328-69-6
MDL Number
MFCD09038545
PubChem SID
162237211
PubChem CID
23692458

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
711101 external link Add to cart Please log in.
Data Source Data ID
PubChem 23692458 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6990542  LogD (pH = 7.4) 0.81603193 
Log P 0.8178  Molar Refractivity 27.8213 cm3
Polarizability 11.101748 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
228-232 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C5H4BF3KN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 711101 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
Application
An organotrifluoroborate involved in:
• Nickel-catalyzed cross-coupling reactions1 and C-O activation2
• Suzuki cross-coupling3,4
• Copper-catalyzed cross-coupling reactions5
• Stereoselective Mukaiyama aldol reactions6Organotrifluoroborates as versatile and stable boronic acid surrogates.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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