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13862-28-7 molecular structure
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potassium trifluoro(methyl)boranuide

ChemBase ID: 98002
Molecular Formular: CH3BF3K
Molecular Mass: 121.9390296
Monoisotopic Mass: 121.99169684
SMILES and InChIs

SMILES:
[B-](F)(F)(C)F.[K+]
Canonical SMILES:
C[B-](F)(F)F.[K+]
InChI:
InChI=1S/CH3BF3.K/c1-2(3,4)5;/h1H3;/q-1;+1
InChIKey:
XMQFVHVGFQJMFF-UHFFFAOYSA-N

Cite this record

CBID:98002 http://www.chembase.cn/molecule-98002.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium trifluoro(methyl)boranuide
IUPAC Traditional name
potassium ion trifluoro(methyl)boranuide
potassium trifluoro(methyl)boranuide
Synonyms
Potassium methyltrifluoroborate
Potassium methyltrifluoroborate
甲基三氟硼酸钾
CAS Number
13862-28-7
MDL Number
MFCD08276757
PubChem SID
162084476
24882895
PubChem CID
23692566

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23692566 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5392  LogD (pH = 7.4) 0.5392 
Log P 0.5392  Molar Refractivity 9.8292 cm3
Polarizability 4.5434866 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
168-183 °C expand Show data source
168-183°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Impurities
≤2 mol water expand Show data source
Empirical Formula (Hill Notation)
CH3BF3K expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 637890 external link
Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of modified purines via palladium-catalyzed cross-coupling reactions with halopurines1
• Suzuki-Miyaura cross-coupling reactions with aryl chlorides2
Protocols & Applications
Suzuki Cross-Coupling using Organotrifluoroborates as Potent Boronic Acid Surrogates

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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