3,4-bis(propan-2-yl)phenyl diphenyl phosphate

• ChemBase ID: 162330
• Molecular Formular: C24H27O4P
• Molecular Mass: 410.442541
• Monoisotopic Mass: 410.16469597
• SMILES: O(P(=O)(Oc1ccccc1)Oc1cc(c(cc1)C(C)C)C(C)C)c1ccccc1
• Canonical SMILES: CC(c1cc(ccc1C(C)C)OP(=O)(Oc1ccccc1)Oc1ccccc1)C
• InChI: InChI=1S/C24H27O4P/c1-18(2)23-16-15-22(17-24(23)19(3)4)28-29(25,26-20-11-7-5-8-12-20)27-21-13-9-6-10-14-21/h5-19H,1-4H3
• InChIKey: CGYONFZXYNCFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(propan-2-yl)phenyl diphenyl phosphate
• IUPAC Traditional name: 3,4-diisopropylphenyl diphenyl phosphate
• Synonyms: Phosphoric acid, 3,4-Bis(1-methylethyl)phenyl Diphenyl Ester; 3,4-Diisopropylphenyl Diphenyl Phosphate; 3,4-Bis(isopropyl)phenyl Diphenyl Phosphate

Database IDs

• CAS Number: 68155-51-1
• PubChem SID: 162256465
• PubChem CID: 109653

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: 45.6888 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B451425

3,4-Bis(isopropyl)phenyl Diphenyl Phosphate is an isopropylphenyl phosphate used as a chromatographic standard.

REFERENCES

• Hlavaty, J. et al.: Sbor. Vys. Skoly Chem.-Technol. Praze D Tech. Paliv, D54, 41 (1986)