diphenyl 2-(propan-2-yl)phenyl phosphate

• ChemBase ID: 171942
• Molecular Formular: C21H21O4P
• Molecular Mass: 368.362801
• Monoisotopic Mass: 368.11774578
• SMILES: O(P(=O)(Oc1ccccc1)Oc1c(cccc1)C(C)C)c1ccccc1
• Canonical SMILES: CC(c1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1)C
• InChI: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3
• InChIKey: JJXNVYMIYBNZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl 2-(propan-2-yl)phenyl phosphate
• IUPAC Traditional name: 2-isopropylphenyl diphenyl phosphate
• Synonyms: Phosphoric Acid 2-(1-Methylethyl)phenyl Diphenyl Ester; Diphenyl 2-Isopropylphenyl Phosphate; o-Isopropylphenyl Diphenyl Phosphate; 2-Isopropylphenyl Diphenyl Phosphate

Database IDs

• CAS Number: 64532-94-1
• PubChem SID: 164227852
• PubChem CID: 34148

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.332663
• LogD (pH = 7.4): 6.332663
• Log P: 6.332663
• Molar Refractivity: 101.6224 cm^3
• Polarizability: 40.24213 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - I872875

2-Isopropylphenyl Diphenyl 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)