2-[2-(di-tert-butylphosphanyl)phenyl]-N,N-dimethylaniline

• ChemBase ID: 141263
• Molecular Formular: C22H32NP
• Molecular Mass: 341.469941
• Monoisotopic Mass: 341.22723666
• SMILES: CC(C)(C)P(c1ccccc1c1ccccc1N(C)C)C(C)(C)C
• Canonical SMILES: CN(c1ccccc1c1ccccc1P(C(C)(C)C)C(C)(C)C)C
• InChI: InChI=1S/C22H32NP/c1-21(2,3)24(22(4,5)6)20-16-12-10-14-18(20)17-13-9-11-15-19(17)23(7)8/h9-16H,1-8H3
• InChIKey: PHLPNEHPCYZBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(di-tert-butylphosphanyl)phenyl]-N,N-dimethylaniline
• IUPAC Traditional name: 2-[2-(di-tert-butylphosphanyl)phenyl]-N,N-dimethylaniline
• Synonyms: 2-(Di-tert-butylphosphino)-2'-(N,N-dimethylamino)biphenyl; 2′-(Di-tert-butylphosphino)-N,N-dimethylbiphenyl-2-amine; t-BuDavePhos; t-Butyl DavePhos; tBuDavePhos; 2-Di-tert-butylphosphino-2′-(N,N-dimethylamino)biphenyl; 2-(二-叔丁基膦)-2'-(N,N-二甲基氨基)联苯; 2-二叔丁基膦-2′-(N,N-二甲氨基)联苯

Database IDs

• CAS Number: 224311-49-3
• MDL Number: MFCD03426986
• PubChem SID: 162235498
• PubChem CID: 2734936

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.714752
• LogD (pH = 7.4): 5.1826477
• Log P: 5.3596
• Molar Refractivity: 109.2437 cm^3
• Polarizability: 43.710106 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 114-117°C; 114-118 °C
• Ligand For: Arylations; Buchwald-Hartwig Cross Coupling Reaction; C-X Bond Formation

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C22H32NP

DETAILS

Sigma Aldrich - 695874

Packaging
1, 5 g in glass bottle