5-(di-tert-butylphosphanyl)-1-(naphthalen-1-yl)-1H-pyrazole

• ChemBase ID: 142966
• Molecular Formular: C21H27N2P
• Molecular Mass: 338.426241
• Monoisotopic Mass: 338.1911855
• SMILES: CC(C)(C)P(c1ccnn1c1cccc2c1cccc2)C(C)(C)C
• Canonical SMILES: CC(P(C(C)(C)C)c1ccnn1c1cccc2c1cccc2)(C)C
• InChI: InChI=1S/C21H27N2P/c1-20(2,3)24(21(4,5)6)19-14-15-22-23(19)18-13-9-11-16-10-7-8-12-17(16)18/h7-15H,1-6H3
• InChIKey: XJZYJFVKLNCBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(di-tert-butylphosphanyl)-1-(naphthalen-1-yl)-1H-pyrazole
• IUPAC Traditional name: 5-(di-tert-butylphosphanyl)-1-(naphthalen-1-yl)pyrazole
• Synonyms: 5-[Bis(1,1-dimethylethyl)phosphino]-1-(1-naphthalenyl)-1H-pyrazole; 5-(Di-tert-butylphosphino)-1-(naphthalen-1-yl)-1H-pyrazole; 5-二叔丁基膦-1-(萘-1-基)-1H-吡唑

Database IDs

• CAS Number: 894085-97-3
• MDL Number: MFCD09038825
• PubChem SID: 162237192
• PubChem CID: 53430915

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.311111
• LogD (pH = 7.4): 4.3112974
• Log P: 4.3113
• Molar Refractivity: 103.7441 cm^3
• Polarizability: 42.50373 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-131 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H27N2P

DETAILS

Sigma Aldrich - 710598

Packaging
100 mg in glass bottle
Application
Catalyst for amination reactions1