tetraheptylazanium; tetraphenylboranuide

• ChemBase ID: 157969
• Molecular Formular: C52H80BN
• Molecular Mass: 730.0093
• Monoisotopic Mass: 729.63838197
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC
• Canonical SMILES: c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC
• InChI: InChI=1S/C28H60N.C24H20B/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h5-28H2,1-4H3;1-20H/q+1;-1
• InChIKey: FYJAQRCBXXYPGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetraheptylazanium; tetraphenylboranuide
• IUPAC Traditional name: tetraheptylazanium tetraphenylborate
• Synonyms: Tetraphenylboron tetraheptylammonium; Tetraheptylammonium tetraphenylborate; 四庚基四苯基硼酸铵; 四苯基硼酸四庚基铵

Database IDs

• CAS Number: 22560-28-7
• MDL Number: MFCD00210097
• Beilstein Number: 4121817
• PubChem SID: 24888873; 162252105
• PubChem CID: 10010161

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.6582527
• LogD (pH = 7.4): 6.6582527
• Log P: 6.6582527
• Molar Refractivity: 146.6081 cm^3
• Polarizability: 53.898518 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 142-143 °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

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C52H80BN

DETAILS

Sigma Aldrich - 87293

General description
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Other Notes
Lipophilic additive for NH4+-selective polymer membrane electrodes.; Lipophilic supporting electrolyte1,2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH