[3-(diphenylphosphoroso)propyl]diphenylphosphane

• ChemBase ID: 151702
• Molecular Formular: C27H26OP2
• Molecular Mass: 428.442262
• Monoisotopic Mass: 428.14588871
• SMILES: c1ccc(cc1)P(CCCP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
• Canonical SMILES: O=P(c1ccccc1)(c1ccccc1)CCCP(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H26OP2/c28-30(26-18-9-3-10-19-26,27-20-11-4-12-21-27)23-13-22-29(24-14-5-1-6-15-24)25-16-7-2-8-17-25/h1-12,14-21H,13,22-23H2
• InChIKey: ZZDVOUAZWJNTRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(diphenylphosphoroso)propyl]diphenylphosphane
• IUPAC Traditional name: [3-(diphenylphosphoroso)propyl]diphenylphosphane
• Synonyms: [3-(Diphenylphosphino)propyl]diphenylphosphine oxide; 1,3-Bis(diphenylphosphino)propane monooxide; [3-(二苯基膦)丙基]二苯基氧化膦; 1,3-双(二苯基膦)丙烷一氧化物

Database IDs

• CAS Number: 85685-99-0
• MDL Number: MFCD03412077
• PubChem SID: 162245852; 24880345
• PubChem CID: 3336369

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.6581
• LogD (pH = 7.4): 6.6581
• Log P: 6.6581
• Molar Refractivity: 127.9871 cm^3
• Polarizability: 50.856415 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 106-108 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (C6H5)2POCH2CH2CH2P(C6H5)2

DETAILS

Sigma Aldrich - 567116

Packaging
5 g in glass bottle