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374564-35-9 molecular structure
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potassium (4-bromophenyl)trifluoroboranuide

ChemBase ID: 94403
Molecular Formular: C6H4BBrF3K
Molecular Mass: 262.9044696
Monoisotopic Mass: 261.91785887
SMILES and InChIs

SMILES:
[K+].[B-](c1ccc(cc1)Br)(F)(F)F
Canonical SMILES:
F[B-](c1ccc(cc1)Br)(F)F.[K+]
InChI:
InChI=1S/C6H4BBrF3.K/c8-6-3-1-5(2-4-6)7(9,10)11;/h1-4H;/q-1;+1
InChIKey:
YTSKPQQWISZEQO-UHFFFAOYSA-N

Cite this record

CBID:94403 http://www.chembase.cn/molecule-94403.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium (4-bromophenyl)trifluoroboranuide
IUPAC Traditional name
potassium ion (4-bromophenyl)trifluoroboranuide
potassium (4-bromophenyl)trifluoroboranuide
Synonyms
4-Bromobenzenetrifluoroboric acid potassium salt
4-Bromophenyltrifluoroboric acid potassium salt
Potassium (4-bromophenyl)trifluoroborate 96%
Potassium 4-bromophenyltrifluoroborate
4-溴苯基三氟硼酸钾
CAS Number
374564-35-9
EC Number
000-000-0
MDL Number
MFCD02093978
Beilstein Number
9297533
PubChem SID
24874747
162081057
PubChem CID
23674779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23674779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9215  LogD (pH = 7.4) 2.9215 
Log P 2.9215  Molar Refractivity 37.601 cm3
Polarizability 15.023435 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(lit.) expand Show data source
>300°C expand Show data source
>300°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
BrC6H4BF3K expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 571547 external link
Packaging
1, 5 g in poly bottle
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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