sodium bis(1,2-bis(diphenylphosphoroso)benzene) benzenolate

• ChemBase ID: 143177
• Molecular Formular: C66H53NaO5P4
• Molecular Mass: 1073.008834
• Monoisotopic Mass: 1072.2741156
• SMILES: c1ccc(cc1)[O-].c1ccc(cc1)P(=O)(c1ccccc1)c1ccccc1P(=O)(c1ccccc1)c1ccccc1.c1ccc(cc1)P(=O)(c1ccccc1)c1ccccc1P(=O)(c1ccccc1)c1ccccc1.[Na+]
• Canonical SMILES: O=P(c1ccccc1P(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O=P(c1ccccc1P(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[O-]c1ccccc1.[Na+]
• InChI: InChI=1S/2C30H24O2P2.C6H6O.Na/c2*31-33(25-15-5-1-6-16-25,26-17-7-2-8-18-26)29-23-13-14-24-30(29)34(32,27-19-9-3-10-20-27)28-21-11-4-12-22-28;7-6-4-2-1-3-5-6;/h2*1-24H;1-5,7H;/q;;;+1/p-1
• InChIKey: NYNZJRNHSJIINX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium bis(1,2-bis(diphenylphosphoroso)benzene) benzenolate
• IUPAC Traditional name: sodium bis(1,2-bis(diphenylphosphoroso)benzene) phenolate
• Synonyms: Sodium bis[1,2-bis(diphenylphosphoryl)benzene] phenoxide; Bis[1,2-bis(diphenylphosphine oxide)benzene] sodium phenoxide; 双[1,2-双(二苯基磷酰基)苯]苯酚钠; 双[1,2-双(二苯膦氧化物)苯]苯酚钠

Database IDs

• MDL Number: MFCD16621406
• PubChem SID: 162237398
• PubChem CID: 25028978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.4638
• LogD (pH = 7.4): 7.4638
• Log P: 7.4638
• Molar Refractivity: 140.0736 cm^3
• Polarizability: 55.55928 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C66H53NaO5P4

DETAILS

Sigma Aldrich - 708836

Packaging
1 g in glass bottle