N-{[2-(diphenylphosphanyl)phenyl]methylidene}aniline

• ChemBase ID: 143330
• Molecular Formular: C25H20NP
• Molecular Mass: 365.406761
• Monoisotopic Mass: 365.13333628
• SMILES: c1ccc(cc1)/N=C/c1ccccc1P(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)/N=C/c1ccccc1P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H20NP/c1-4-13-22(14-5-1)26-20-21-12-10-11-19-25(21)27(23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-20H
• InChIKey: DCVKIYDNMMCCBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(diphenylphosphanyl)phenyl]methylidene}aniline
• IUPAC Traditional name: N-{[2-(diphenylphosphanyl)phenyl]methylidene}aniline
• Synonyms: [2-[(Cyclohexylimino)methyl]phenyl]diphenylphosphine; N-[2-(Diphenylphosphino)benzylidene]cyclohexylamine; [2-[(环己亚胺)甲基]苯基]二苯基膦; N-[2-(二苯基膦)苯亚甲基]环己胺

Database IDs

• CAS Number: 321155-13-9
• PubChem SID: 162237551
• PubChem CID: 5232605

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.3074617
• LogD (pH = 7.4): 7.3077955
• Log P: 7.3078
• Molar Refractivity: 116.9525 cm^3
• Polarizability: 44.495235 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 116-120 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C25H26NP

DETAILS

Sigma Aldrich - 720038

Packaging
500 mg in glass bottle
Application
Catalyst for:
• Cross-coupling reactions1,2
• Stannylative cycloaddition of conjugated enynes3
• Stereo- and regioselective alkynylstannylation of alkynes4