phenyl bis[2-(propan-2-yl)phenyl] phosphate

• ChemBase ID: 162334
• Molecular Formular: C24H27O4P
• Molecular Mass: 410.442541
• Monoisotopic Mass: 410.16469597
• SMILES: O(P(=O)(Oc1c(cccc1)C(C)C)Oc1c(cccc1)C(C)C)c1ccccc1
• Canonical SMILES: CC(c1ccccc1OP(=O)(Oc1ccccc1C(C)C)Oc1ccccc1)C
• InChI: InChI=1S/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3
• InChIKey: RMNODSGCFHVNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl bis[2-(propan-2-yl)phenyl] phosphate
• IUPAC Traditional name: bis(2-isopropylphenyl) phenyl phosphate
• Synonyms: Phosphoric Acid Bis[2-(1-methylethyl)phenyl] Phenyl Ester; Bis(o-isopropylphenyl) Phenyl Phosphate; Bis(2-isopropylphenyl) Phenyl Phosphate

Database IDs

• CAS Number: 69500-29-4
• PubChem SID: 162256469
• PubChem CID: 34149

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.577672
• LogD (pH = 7.4): 7.577672
• Log P: 7.577672
• Molar Refractivity: 115.8132 cm^3
• Polarizability: 45.69156 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B451445

Bis(2-isopropylphenyl) Phenyl Phosphate is a triaryl phosphate used as plasticizers in polyvinyl chloride (PVC) as well as a flame retardant. Studies show that Bis(2-isopropylphenyl) Phenyl Phosphate inhibits the human androgen receptor.

REFERENCES

• Duke, A.J.: Chimia, 32, 457 (1978)
• Honkakoski, P. et al.: Biochem. Pharmacol., 67, 97 (1978)
• Nobile, E.R. et al.: Bull. Environ. Contam. Toxicol., 25, 755 (1978)