4-(2-{4-[(diphenoxyphosphoryl)oxy]phenyl}propan-2-yl)phenyl diphenyl phosphate

• ChemBase ID: 162393
• Molecular Formular: C39H34O8P2
• Molecular Mass: 692.629982
• Monoisotopic Mass: 692.17289131
• SMILES: c1c(ccc(c1)C(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(C)C)OP(=O)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)C
• InChI: InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3
• InChIKey: BQPNUOYXSVUVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{4-[(diphenoxyphosphoryl)oxy]phenyl}propan-2-yl)phenyl diphenyl phosphate
• IUPAC Traditional name: 4-(2-{4-[(diphenoxyphosphoryl)oxy]phenyl}propan-2-yl)phenyl diphenyl phosphate
• Synonyms: Phosphoric Acid, (1-Methylethylidene)di-4,1-phenylene Tetraphenyl Ester; Phosphoric Acid Isopropylidenedi-p-phenylene Tetraphenyl Ester; 4,4'-(Isopropylidenediphenyl) bis(diphenyl phosphate); 2,2-Bis[4-[bis(phenoxy)phosphoryloxy]phenyl]propane; ADK Stab FP 600; ADK Stab FP 700; BADP; BDP; BPA-DP; Bisphenol A tetraphenyl diphosphate; CG 963; CR 741S; CR 742; E 890; FP 600; FP 700; FP 750; Fyrolflex BDP; NcendX P 30; Ncendex P 30; Tetraphenyl Bisphenol A Bisphosphate; WSFR-BDP; Bisphenol A Bis(diphenyl phosphate)

Database IDs

• CAS Number: 5945-33-5
• PubChem SID: 162256528
• PubChem CID: 9874825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.880921
• LogD (pH = 7.4): 10.880921
• Log P: 10.880921
• Molar Refractivity: 198.0605 cm^3
• Polarizability: 74.30144 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B519530

Bisphenol A Bis(diphenyl phosphate) is a flame retardant. Bisphenol A Bis(diphenyl phosphate) is used in electrical wire covering and other flame resistant materials.

REFERENCES

• Takeda, K. et al.: J. Appl. Polym. Sci., 64, 1175 (1997)
• Levchik, S.V. et al.: J. Vinyl Add. Technol., 7, 98 (1997)