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850623-71-1 molecular structure
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potassium trifluoro(4-nitrophenyl)boranuide

ChemBase ID: 298379
Molecular Formular: C6H4BF3KNO2
Molecular Mass: 229.0059696
Monoisotopic Mass: 228.99242511
SMILES and InChIs

SMILES:
[B-](c1ccc(cc1)[N+](=O)[O-])(F)(F)F.[K+]
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)[B-](F)(F)F.[K+]
InChI:
InChI=1S/C6H4BF3NO2.K/c8-7(9,10)5-1-3-6(4-2-5)11(12)13;/h1-4H;/q-1;+1
InChIKey:
VUFAMHLXAXZYSD-UHFFFAOYSA-N

Cite this record

CBID:298379 http://www.chembase.cn/molecule-298379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium trifluoro(4-nitrophenyl)boranuide
IUPAC Traditional name
potassium trifluoro(4-nitrophenyl)boranuide
Synonyms
Potassium 4-nitrophenyltrifluoroborate
4-硝基苯基三氟硼酸钾
CAS Number
850623-71-1
MDL Number
MFCD04115766
PubChem SID
180683910
PubChem CID
44886958

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 44886958 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 14.02125 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
288-290°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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