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958449-00-8 molecular structure
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potassium butan-2-yltrifluoroboranuide

ChemBase ID: 140748
Molecular Formular: C4H9BF3K
Molecular Mass: 164.0187696
Monoisotopic Mass: 164.03864703
SMILES and InChIs

SMILES:
[B-](C(C)CC)(F)(F)F.[K+]
Canonical SMILES:
F[B-](C(CC)C)(F)F.[K+]
InChI:
InChI=1S/C4H9BF3.K/c1-3-4(2)5(6,7)8;/h4H,3H2,1-2H3;/q-1;+1
InChIKey:
WOHBSAAEEGTTTL-UHFFFAOYSA-N

Cite this record

CBID:140748 http://www.chembase.cn/molecule-140748.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium butan-2-yltrifluoroboranuide
IUPAC Traditional name
potassium trifluoro(sec-butyl)boranuide
Synonyms
Potassium sec-butyltrifluoroborate
仲丁基三氟硼酸钾
CAS Number
958449-00-8
MDL Number
MFCD08276880
PubChem SID
24884885
162234988
PubChem CID
23697352

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
667145 external link Add to cart Please log in.
Data Source Data ID
PubChem 23697352 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0641  LogD (pH = 7.4) 2.0641 
Log P 2.0641  Molar Refractivity 23.3832 cm3
Polarizability 9.755044 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
>300 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C4H9BF3K expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 667145 external link
Packaging
1 g in glass bottle
Application
Organotrifluoroborate involved in direct alkylation of heteroaryls1 and Suzuki cross-coupling2Organotrifluoroborates 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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