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850623-64-2 molecular structure
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potassium trifluoro(2-nitrophenyl)boranuide

ChemBase ID: 93984
Molecular Formular: C6H4BF3KNO2
Molecular Mass: 229.0059696
Monoisotopic Mass: 228.99242511
SMILES and InChIs

SMILES:
[B-](c1ccccc1[N+](=O)[O-])(F)(F)F.[K+]
Canonical SMILES:
[O-][N+](=O)c1ccccc1[B-](F)(F)F.[K+]
InChI:
InChI=1S/C6H4BF3NO2.K/c8-7(9,10)5-3-1-2-4-6(5)11(12)13;/h1-4H;/q-1;+1
InChIKey:
DZHYOFKWMHZKBK-UHFFFAOYSA-N

Cite this record

CBID:93984 http://www.chembase.cn/molecule-93984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium trifluoro(2-nitrophenyl)boranuide
IUPAC Traditional name
potassium trifluoro(2-nitrophenyl)boranuide
potassium ion trifluoro(2-nitrophenyl)boranuide
Synonyms
Potassium (2-nitrophenyl)trifluoroborate
Potassium (2-nitrophenyl)trifluoroborate
Potassium 2-nitrophenyltrifluoroborate
(2-硝基苯基)三氟硼酸钾
2-硝基苯基三氟硼酸钾
CAS Number
850623-64-2
MDL Number
MFCD04115759
PubChem SID
162080639
PubChem CID
2782854

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782854 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0833  LogD (pH = 7.4) 2.0833 
Log P 2.0833  Molar Refractivity 36.2987 cm3
Polarizability 14.024839 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
216-220°C expand Show data source
216-220°C expand Show data source
265-270 °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 expand Show data source
26-37-60 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
Purity
96% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C6H4BF3KNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 723592 external link
Packaging
1 g in glass bottle
Application
Organotrifluoroborates 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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