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850623-44-8 molecular structure
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potassium [2-(benzyloxy)phenyl]trifluoroboranuide

ChemBase ID: 94378
Molecular Formular: C13H11BF3KO
Molecular Mass: 290.1303496
Monoisotopic Mass: 290.04921171
SMILES and InChIs

SMILES:
[K+].[B-](c1ccccc1OCc1ccccc1)(F)(F)F
Canonical SMILES:
F[B-](c1ccccc1OCc1ccccc1)(F)F.[K+]
InChI:
InChI=1S/C13H11BF3O.K/c15-14(16,17)12-8-4-5-9-13(12)18-10-11-6-2-1-3-7-11;/h1-9H,10H2;/q-1;+1
InChIKey:
DWILRRAFYGUCNV-UHFFFAOYSA-N

Cite this record

CBID:94378 http://www.chembase.cn/molecule-94378.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium [2-(benzyloxy)phenyl]trifluoroboranuide
IUPAC Traditional name
potassium ion [2-(benzyloxy)phenyl]trifluoroboranuide
potassium [2-(benzyloxy)phenyl]trifluoroboranuide
Synonyms
Potassium (2-benzyloxyphenyl)trifluoroborate 95%
Potassium 2-benzyloxyphenyltrifluoroborate
2-苄氧基苯基三氟硼酸钾
CAS Number
850623-44-8
MDL Number
MFCD04115742
PubChem SID
162081032
PubChem CID
44717223

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717223 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6536  LogD (pH = 7.4) 3.6536 
Log P 3.6536  Molar Refractivity 61.054 cm3
Polarizability 23.88173 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200-204°C expand Show data source
200-204°C expand Show data source
Storage Warning
Irritant 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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