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888711-44-2 molecular structure
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potassium (bromomethyl)trifluoroboranuide

ChemBase ID: 45014
Molecular Formular: CH2BBrF3K
Molecular Mass: 200.8350896
Monoisotopic Mass: 199.9022088
SMILES and InChIs

SMILES:
BrC[B-](F)(F)F.[K+]
Canonical SMILES:
F[B-](CBr)(F)F.[K+]
InChI:
InChI=1S/CH2BBrF3.K/c3-1-2(4,5)6;/h1H2;/q-1;+1
InChIKey:
AZDFPIRYUOCVCJ-UHFFFAOYSA-N

Cite this record

CBID:45014 http://www.chembase.cn/molecule-45014.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium (bromomethyl)trifluoroboranuide
IUPAC Traditional name
potassium (bromomethyl)trifluoroboranuide
potassium ion (bromomethyl)trifluoroboranuide
Synonyms
Potassium (bromomethyl)trifluoroborate
Potassium (bromomethyl)trifluoroborate
(溴甲基)三氟硼酸钾
CAS Number
888711-44-2
MDL Number
MFCD09265154
PubChem SID
24885633
162049777
PubChem CID
23690312

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23690312 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6188  LogD (pH = 7.4) 1.6188 
Log P 1.6188  Molar Refractivity 17.5237 cm3
Polarizability 7.787945 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
225-230 °C expand Show data source
225-230°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
95% expand Show data source
Linear Formula
BrCH2BF3K expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 681342 external link
Application
Versatile starting material for preparation of a variety of functionalized substrates for Suzuki coupling.6
Organotrifluoroborate involved in:
• Suzuki-Miyaura cross-coupling reactions1,2,3
• Synthesis of functionalized ethyltrifluoroborates4
• SN2 displacement with alkoxides5Organotrifluoroborates as versatile and stable boronic acid surrogates.
Packaging
1, 5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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