[2-(diphenylphosphanyl)ethynyl]diphenylphosphane

• ChemBase ID: 147674
• Molecular Formular: C26H20P2
• Molecular Mass: 394.384522
• Monoisotopic Mass: 394.1040239
• SMILES: c1ccc(cc1)P(C#CP(c1ccccc1)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)C#CP(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H20P2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H
• InChIKey: FOWZHJNBFVLJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(diphenylphosphanyl)ethynyl]diphenylphosphane
• IUPAC Traditional name: [2-(diphenylphosphanyl)ethynyl]diphenylphosphane
• Synonyms: ((Diphenylphosphino)ethynyl)diphenylphosphine; Bis(diphenylphosphino)ethyne; Bis(diphenylphosphino)acetylene; 双(二苯基膦)乙炔

Database IDs

• CAS Number: 5112-95-8
• EC Number: 225-842-8
• MDL Number: MFCD00003045
• PubChem SID: 162241861; 24857302
• PubChem CID: 78789

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.0088
• LogD (pH = 7.4): 7.0088
• Log P: 7.0088
• Molar Refractivity: 117.6972 cm^3
• Polarizability: 47.233295 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 85-87°C; 86-88 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: (C6H5)2PC≡CP(C6H5)2

DETAILS

Sigma Aldrich - 287954

Packaging
1 g in glass bottle