tetradodecylazanium; tetrakis(4-chlorophenyl)boranuide

• ChemBase ID: 158172
• Molecular Formular: C72H116BCl4N
• Molecular Mass: 1148.32114
• Monoisotopic Mass: 1145.79549384
• SMILES: [B-](c1ccc(cc1)Cl)(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl.CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC
• Canonical SMILES: Clc1ccc(cc1)[B-](c1ccc(cc1)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl.CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC
• InChI: InChI=1S/C48H100N.C24H16BCl4/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4;26-21-9-1-17(2-10-21)25(18-3-11-22(27)12-4-18,19-5-13-23(28)14-6-19)20-7-15-24(29)16-8-20/h5-48H2,1-4H3;1-16H/q+1;-1
• InChIKey: OKKRVCFTMNLHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradodecylazanium; tetrakis(4-chlorophenyl)boranuide
• IUPAC Traditional name: tetradodecylazanium; tetrakis(4-chlorophenyl)boranuide
• Synonyms: ETH 500; Tetrakis(4-chlorophenyl)borate tetradodecylammonium salt; Tetradodecylammonium tetrakis(4-chlorophenyl)borate; 四(4-氯苯基)硼酸盐 四十二烷基铵盐; 四(4-氯苯基)硼酸四(十二烷基)铵

Database IDs

• CAS Number: 100581-42-8
• MDL Number: MFCD00145372
• Beilstein Number: 8894894
• PubChem SID: 24888739; 162252308
• PubChem CID: 10486428

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 15.549626
• LogD (pH = 7.4): 15.549626
• Log P: 15.549626
• Molar Refractivity: 238.6281 cm^3
• Polarizability: 90.83912 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 48
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 79-80 °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): C72H116BCl4N

DETAILS

Sigma Aldrich - 87255

General description
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Other Notes
Highly lipophilic additive for membranes of neutral carrier-based ion-selective macroelectrodes1; Additive in membranes of optodes2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH