2-(diphenylphosphanyl)-6-(2-methylbutan-2-yl)pyridine

• ChemBase ID: 140499
• Molecular Formular: C22H24NP
• Molecular Mass: 333.406421
• Monoisotopic Mass: 333.1646364
• SMILES: CCC(C)(C)c1cccc(n1)P(c1ccccc1)c1ccccc1
• Canonical SMILES: CCC(c1cccc(n1)P(c1ccccc1)c1ccccc1)(C)C
• InChI: InChI=1S/C22H24NP/c1-4-22(2,3)20-16-11-17-21(23-20)24(18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-17H,4H2,1-3H3
• InChIKey: ZEQMNGUCEYRQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diphenylphosphanyl)-6-(2-methylbutan-2-yl)pyridine
• IUPAC Traditional name: 2-(diphenylphosphanyl)-6-(2-methylbutan-2-yl)pyridine
• Synonyms: ALPYPHOS; 2-tert-Amyl-6-(diphenylphosphino)pyridine; 2-(1,1-Dimethylpropyl)-6-(diphenylphosphino)pyridine; 2-叔戊基-6-(二苯基膦)吡啶; 2-(1,1-二甲基丙基)-6-(二苯基膦)吡啶

Database IDs

• CAS Number: 947315-18-6
• MDL Number: MFCD10000873
• PubChem SID: 162234743
• PubChem CID: 23634537

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.893463
• LogD (pH = 7.4): 6.9156103
• Log P: 6.9159
• Molar Refractivity: 102.6744 cm^3
• Polarizability: 40.545788 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 78-82 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C22H24NP

DETAILS

Sigma Aldrich - 670103

Packaging
2.5 g in glass bottle
500 mg in glass bottle
Application
Catalyst for:
• Regioselective synthesis of oligo-1,4-diols1
• Anti-Markovnikov hydration2