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401818-78-8 molecular structure
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potassium tetrakis(4-tert-butylphenyl)boranuide

ChemBase ID: 158028
Molecular Formular: C40H52BK
Molecular Mass: 582.75018
Monoisotopic Mass: 582.37991374
SMILES and InChIs

SMILES:
[B-](c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.[K+]
Canonical SMILES:
CC(c1ccc(cc1)[B-](c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)(C)C.[K+]
InChI:
InChI=1S/C40H52B.K/c1-37(2,3)29-13-21-33(22-14-29)41(34-23-15-30(16-24-34)38(4,5)6,35-25-17-31(18-26-35)39(7,8)9)36-27-19-32(20-28-36)40(10,11)12;/h13-28H,1-12H3;/q-1;+1
InChIKey:
YSPXNGBLXJXCEH-UHFFFAOYSA-N

Cite this record

CBID:158028 http://www.chembase.cn/molecule-158028.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium tetrakis(4-tert-butylphenyl)boranuide
IUPAC Traditional name
potassium tetrakis(4-tert-butylphenyl)boranuide
Synonyms
Tetrakis(4-tert-butylphenyl)boron potassium
Potassium tetrakis(4-tert-butylphenyl)borate
四(对叔丁基苯基)硼酸钾
四(4-叔丁苯基)硼酸钾
CAS Number
401818-78-8
MDL Number
MFCD03095493
PubChem SID
24881920
162252164
PubChem CID
23697329

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
60586 external link Add to cart Please log in.
Data Source Data ID
PubChem 23697329 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 12.4176  LogD (pH = 7.4) 12.4176 
Log P 12.4176  Molar Refractivity 176.5608 cm3
Polarizability 71.05489 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
≥300 °C 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
26-36 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (C) expand Show data source
Grade
Selectophore™ expand Show data source
Empirical Formula (Hill Notation)
C40H52BK expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 60586 external link
General description
Visit our Sensor Applications portal to learn more.
Other Notes
Tetrakis(4-tert-butylphenyl)borate has a very stable structure1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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