2-(3-bromo-4-fluorophenyl)-1,3-dioxolane

• ChemBase ID: 811364
• Molecular Formular: C9H8BrFO2
• Molecular Mass: 247.0610232
• Monoisotopic Mass: 245.96916972
• SMILES: O1C(OCC1)c1cc(c(cc1)F)Br
• Canonical SMILES: Fc1ccc(cc1Br)C1OCCO1
• InChI: InChI=1S/C9H8BrFO2/c10-7-5-6(1-2-8(7)11)9-12-3-4-13-9/h1-2,5,9H,3-4H2
• InChIKey: OATOZCSPTSMOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-4-fluorophenyl)-1,3-dioxolane
• IUPAC Traditional name: 2-(3-bromo-4-fluorophenyl)-1,3-dioxolane
• Synonyms: 2-(3-BROMO-4-FLUORO-PHENYL)-[1,3]DIOXOLANE

Database IDs

• CAS Number: 77771-04-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8678548
• LogD (pH = 7.4): 2.8678548
• Log P: 2.8678548
• Molar Refractivity: 49.2764 cm^3
• Polarizability: 19.205778 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%