di-tert-butyl[1-(naphthalen-1-yl)naphthalen-2-yl]phosphane

• ChemBase ID: 143010
• Molecular Formular: C28H31P
• Molecular Mass: 398.519501
• Monoisotopic Mass: 398.21633762
• SMILES: CC(C)(C)P(c1ccc2ccccc2c1c1cccc2c1cccc2)C(C)(C)C
• Canonical SMILES: CC(P(C(C)(C)C)c1ccc2c(c1c1cccc3c1cccc3)cccc2)(C)C
• InChI: InChI=1S/C28H31P/c1-27(2,3)29(28(4,5)6)25-19-18-21-13-8-10-16-23(21)26(25)24-17-11-14-20-12-7-9-15-22(20)24/h7-19H,1-6H3
• InChIKey: QGBQGMHXBSLYLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: di-tert-butyl[1-(naphthalen-1-yl)naphthalen-2-yl]phosphane
• IUPAC Traditional name: di-tert-butyl[1-(naphthalen-1-yl)naphthalen-2-yl]phosphane
• Synonyms: rac-2-(Di-tert-butylphosphino)-1,1′-binaphthyl; [1,1'-Binaphthalen]-2-yldi-tert-butylphosphine; rac-2-(二叔丁基膦)-1,1′-联萘

Database IDs

• CAS Number: 255836-67-0
• MDL Number: MFCD03094576
• PubChem SID: 162237235
• PubChem CID: 2734941

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.6192384
• LogD (pH = 7.4): 6.8166165
• Log P: 7.0996
• Molar Refractivity: 127.7155 cm^3
• Polarizability: 54.230904 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 144-148 °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: 95+%; 97%
• Empirical Formula (Hill Notation): C28H31P

DETAILS

Sigma Aldrich - 710342

Packaging
500 mg in glass bottle