4,6-bis(diphenylphosphanyl)-10H-phenoxazine

• ChemBase ID: 141085
• Molecular Formular: C36H27NOP2
• Molecular Mass: 551.553202
• Monoisotopic Mass: 551.15678775
• SMILES: c1ccc(cc1)P(c1ccccc1)c1cccc2c1Oc1c(cccc1P(c1ccccc1)c1ccccc1)N2
• Canonical SMILES: c1ccc(cc1)P(c1cccc2c1Oc1c(N2)cccc1P(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H27NOP2/c1-5-15-27(16-6-1)39(28-17-7-2-8-18-28)33-25-13-23-31-35(33)38-36-32(37-31)24-14-26-34(36)40(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-26,37H
• InChIKey: HSWZLYXRAOXOLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-bis(diphenylphosphanyl)-10H-phenoxazine
• IUPAC Traditional name: 4,6-bis(diphenylphosphanyl)-10H-phenoxazine
• Synonyms: NIXANTPHOS; 4,6-Bis(diphenylphosphino)-10H-phenoxazine; 4,6-Bis(diphenylphosphino)phenoxazine; 4,6-二(二苯基膦)吩嗪; 4,6-双(二苯基膦)-10H-吩噁嗪; 4,6-双(二苯基膦)吩噁嗪

Database IDs

• CAS Number: 261733-18-0
• MDL Number: MFCD03788937
• PubChem SID: 24884806; 162235320
• PubChem CID: 3255346

CALCULATED PROPERTIES

• Acid pKa: 16.684229
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.8006
• LogD (pH = 7.4): 8.8006
• Log P: 8.8006
• Molar Refractivity: 165.8568 cm^3
• Polarizability: 64.97971 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 251-254°C; 256-262 °C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 97%; 98+%
• Linear Formula: (C6H3)2NHO(P(C6H5)2)2

DETAILS

Sigma Aldrich - 666564

Packaging
1 g in glass bottle
500 mg in glass bottle