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219718-86-2 molecular structure
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potassium trifluoro[(E)-2-(4-methylphenyl)ethenyl]boranuide

ChemBase ID: 302521
Molecular Formular: C9H9BF3K
Molecular Mass: 224.0722696
Monoisotopic Mass: 224.03864703
SMILES and InChIs

SMILES:
[B-](/C=C/c1ccc(cc1)C)(F)(F)F.[K+]
Canonical SMILES:
F[B-](/C=C/c1ccc(cc1)C)(F)F.[K+]
InChI:
InChI=1S/C9H9BF3.K/c1-8-2-4-9(5-3-8)6-7-10(11,12)13;/h2-7H,1H3;/q-1;+1/b7-6+;
InChIKey:
IHPTVBKDBKCIOO-UHDJGPCESA-N

Cite this record

CBID:302521 http://www.chembase.cn/molecule-302521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium trifluoro[(E)-2-(4-methylphenyl)ethenyl]boranuide
IUPAC Traditional name
potassium trifluoro[(E)-2-(4-methylphenyl)ethenyl]boranuide
Synonyms
4-Methyl-beta-styryltrifluoroboric acid potassium salt
Potassium 4-methyl-beta-styryltrifluoroborate
4-甲基-β-苯乙烯三氟硼酸钾
CAS Number
219718-86-2
MDL Number
MFCD02093982
Beilstein Number
7783635

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3423  LogD (pH = 7.4) 3.3423 
Log P 3.3423  Molar Refractivity 44.7959 cm3
Polarizability 17.062855 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 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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