8-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol

• ChemBase ID: 164510
• Molecular Formular: C14H17ClO3
• Molecular Mass: 268.73598
• Monoisotopic Mass: 268.08662208
• SMILES: c1c(ccc(c1)C1(CCC2(CC1)OCCO2)O)Cl
• Canonical SMILES: OC1(CCC2(CC1)OCCO2)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H17ClO3/c15-12-3-1-11(2-4-12)13(16)5-7-14(8-6-13)17-9-10-18-14/h1-4,16H,5-10H2
• InChIKey: KPILSHSOLNVPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol
• IUPAC Traditional name: 8-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol
• Synonyms: 2-Chloro-α,α-diphenylbenzenemethanol; NSC 170882; TRAM 3; (o-Chlorophenyl)diphenylmethanol; o-Chlorophenyldiphenylmethanol; Clotrimazole Impurity A; (2-Chlorophenyl)diphenylmethanol

Database IDs

• CAS Number: 66774-02-5
• PubChem SID: 162258645
• PubChem CID: 14617877

CALCULATED PROPERTIES

• Acid pKa: 14.028494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6139026
• LogD (pH = 7.4): 2.6139023
• Log P: 2.6139026
• Molar Refractivity: 69.4735 cm^3
• Polarizability: 27.490118 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C377905

(2-Chlorophenyl)diphenylmethane is a triarylmethane with antiproliferative activity. (2-Chlorophenyl)diphenylmethane is a degradation product of the antifungal agent Clotrimazole (C587400).

REFERENCES

• Suzuki, M. Iyak. Kenk., 23, 44 (1992)
• Hajkova, R. et al.: Talanta, 73, 483 (1992)
• Sabourin, L. et al.: Environ. Toxicol. Chem., 30, 582 (1992)