tris(pentachlorophenyl)methyl

• ChemBase ID: 176366
• Molecular Formular: C19Cl15
• Molecular Mass: 759.9983
• Monoisotopic Mass: 752.5327902
• SMILES: [C](c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1c([C](c2c(Cl)c(Cl)c(c(c2Cl)Cl)Cl)c2c(Cl)c(Cl)c(c(c2Cl)Cl)Cl)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C19Cl15/c20-5-2(6(21)12(27)17(32)11(5)26)1(3-7(22)13(28)18(33)14(29)8(3)23)4-9(24)15(30)19(34)16(31)10(4)25
• InChIKey: RIIUKLWLHHPRSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(pentachlorophenyl)methyl
• IUPAC Traditional name: tris(pentachlorophenyl)methyl
• Synonyms: Tris(pentachlorophenyl)methyl; Perchlorotriphenylmethyl; Perchlorotriphenylmethyl Radical

Database IDs

• CAS Number: 4070-01-3
• PubChem SID: 164232276
• PubChem CID: 12902084

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 13.3665
• LogD (pH = 7.4): 13.3665
• Log P: 13.3665
• Molar Refractivity: 151.6589 cm^3
• Polarizability: 60.600338 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P286100

Stable perchlorinated arylmethyl radical used as a spin probe to study other molecules, including polymers.

REFERENCES

• Yakimchenko, O.E. et al.: J. Phys. Chem., 99, 2038 (1995)
• Komova, N.N. et al.: Vyoskomol., Soed., Ser. Ai Ser. B, 44, 717 (1995)