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

• ChemBase ID: 179276
• Molecular Formular: C27H33O4P
• Molecular Mass: 452.522281
• Monoisotopic Mass: 452.21164617
• SMILES: O=P(Oc1ccccc1C(C)C)(Oc1ccccc1C(C)C)Oc1c(cccc1)C(C)C
• Canonical SMILES: CC(c1ccccc1OP(=O)(Oc1ccccc1C(C)C)Oc1ccccc1C(C)C)C
• InChI: InChI=1S/C27H33O4P/c1-19(2)22-13-7-10-16-25(22)29-32(28,30-26-17-11-8-14-23(26)20(3)4)31-27-18-12-9-15-24(27)21(5)6/h7-21H,1-6H3
• InChIKey: LIPMRGQQBZJCTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[2-(propan-2-yl)phenyl] phosphate
• IUPAC Traditional name: tris(2-isopropylphenyl) phosphate
• Synonyms: 2-(1-Methylethyl)phenol 1,1',1''-Phosphate; 2-(1-Methylethyl)phenol Phosphate; o-Cumenyl Phosphate; Tris(o-isopropylphenyl) Phosphate; Tris(2-isopropylphenyl) Phosphate

Database IDs

• CAS Number: 64532-95-2
• PubChem SID: 164235186
• PubChem CID: 33661

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.822681
• LogD (pH = 7.4): 8.822681
• Log P: 8.822681
• Molar Refractivity: 130.004 cm^3
• Polarizability: 51.142944 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T885300

Tris(2-isopropylphenyl)phosphate is a neurotoxic agent.

REFERENCES

• Casida, J.E., et al.: Biochem. Pharmacol., 5, 332 (1961)
• Johannsen, F.R., et al.: Toxicol. Applied Pharmacol., 41, 291 (1961)