2-(bromomethyl)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolane

• ChemBase ID: 166694
• Molecular Formular: C13H15BrCl2O2
• Molecular Mass: 354.067
• Monoisotopic Mass: 351.96324708
• SMILES: C1(COC(O1)(c1c(cc(cc1)Cl)Cl)CBr)CCC
• Canonical SMILES: CCCC1COC(O1)(CBr)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H15BrCl2O2/c1-2-3-10-7-17-13(8-14,18-10)11-5-4-9(15)6-12(11)16/h4-6,10H,2-3,7-8H2,1H3
• InChIKey: PJVTZAKVRVBCMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolane
• IUPAC Traditional name: 2-(bromomethyl)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolane
• Synonyms: 2-(Bromomethyl)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolane; 2-Bromomethyl-2-(2,4-dichlorophenyl)-4-propyldioxolane; Destriazolyl Bromo Propiconazole

Database IDs

• CAS Number: 60207-89-8
• PubChem SID: 162260827
• PubChem CID: 108419

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.6324477
• LogD (pH = 7.4): 5.6324477
• Log P: 5.6324477
• Molar Refractivity: 77.025 cm^3
• Polarizability: 30.448032 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D297825

Destriazolyl Bromo Propiconazole is an impurity of Propiconazole (P770100).

REFERENCES

• Godefroi, E.F., et al.: J. Med. Chem., 12, 784 (1969)
• Buchel, K.H., et al.: Arzneim.-Forsch., 22, 1260 (1969)