potassium tetrakis(4-tert-butylphenyl)boranuide

• ChemBase ID: 158028
• Molecular Formular: C40H52BK
• Molecular Mass: 582.75018
• Monoisotopic Mass: 582.37991374
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 401818-78-8
• MDL Number: MFCD03095493
• PubChem SID: 24881920; 162252164
• PubChem CID: 23697329

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.4176
• LogD (pH = 7.4): 12.4176
• Log P: 12.4176
• Molar Refractivity: 176.5608 cm^3
• Polarizability: 71.05489 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ≥300 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (C)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C40H52BK

DETAILS

Sigma Aldrich - 60586

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