2-[2-(diphenylphosphanyl)phenyl]-N,N-dimethylaniline

• ChemBase ID: 10437
• Molecular Formular: C26H24NP
• Molecular Mass: 381.449221
• Monoisotopic Mass: 381.1646364
• SMILES: c1(P(c2ccccc2c2c(cccc2)N(C)C)c2ccccc2)ccccc1
• Canonical SMILES: CN(c1ccccc1c1ccccc1P(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C26H24NP/c1-27(2)25-19-11-9-17-23(25)24-18-10-12-20-26(24)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-20H,1-2H3
• InChIKey: JGFXUYLYPITYGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(diphenylphosphanyl)phenyl]-N,N-dimethylaniline
• IUPAC Traditional name: 2-[2-(diphenylphosphanyl)phenyl]-N,N-dimethylaniline
• Synonyms: 2-Diphenylphosphino-2'-(N,N-dimethylamino)biphenyl; 2-(Diphenylphosphino)-2'-(N,N-dimethylamino)biphenyl; 2′-(Diphenylphosphino)-N,N′-dimethyl-(1,1′-biphenyl)-2-amine; PhDavePhos; 2-Diphenylphosphino-2′-(N,N-dimethylamino)biphenyl; 2-二苯基膦-2′-(N,N-二甲基氨基)联苯

Database IDs

• CAS Number: 240417-00-9
• MDL Number: MFCD03094578
• PubChem SID: 160973744
• PubChem CID: 2734939

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.9124274
• LogD (pH = 7.4): 7.0532737
• Log P: 7.0554
• Molar Refractivity: 121.1877 cm^3
• Polarizability: 48.22103 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 122-126 °C
• Ligand For: Buchwald-Hartwig Cross Coupling Reaction; C-C Bond Formation

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 36/37/39
• TSCA Listed: false
• 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%; 98%
• Empirical Formula (Hill Notation): C26H24NP

DETAILS

Sigma Aldrich - 695882

Packaging
1, 5 g in glass bottle
Legal Information
Usage subject to US Patents 6307087 and 6395916.