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850623-66-4 molecular structure
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potassium trifluoro[4-(2-methylpropyl)phenyl]boranuide

ChemBase ID: 94372
Molecular Formular: C10H13BF3K
Molecular Mass: 240.1147296
Monoisotopic Mass: 240.06994716
SMILES and InChIs

SMILES:
[B-](c1ccc(cc1)CC(C)C)(F)(F)F.[K+]
Canonical SMILES:
F[B-](c1ccc(cc1)CC(C)C)(F)F.[K+]
InChI:
InChI=1S/C10H13BF3.K/c1-8(2)7-9-3-5-10(6-4-9)11(12,13)14;/h3-6,8H,7H2,1-2H3;/q-1;+1
InChIKey:
COGDRBMWAZHXHO-UHFFFAOYSA-N

Cite this record

CBID:94372 http://www.chembase.cn/molecule-94372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium trifluoro[4-(2-methylpropyl)phenyl]boranuide
IUPAC Traditional name
potassium ion trifluoro[4-(2-methylpropyl)phenyl]boranuide
potassium trifluoro[4-(2-methylpropyl)phenyl]boranuide
Synonyms
Potassium (4-isobutylphenyl)trifluoroborate 96%
Potassium 4-isobutylphenyltrifluoroborate
Potassium 4-tert-butylphenyltrifluoroborate
4-异丁基苯基三氟硼酸钾
4-叔丁基苯基三氟硼酸钾
CAS Number
850623-66-4
423118-47-2
MDL Number
MFCD04115761
MFCD06659940
PubChem SID
162081026
PubChem CID
44717217

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717217 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.72  LogD (pH = 7.4) 3.72 
Log P 3.72  Molar Refractivity 48.77 cm3
Polarizability 19.067781 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 expand Show data source
290-298°C expand Show data source
290-298°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN3261 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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