6-bromo-8-(chloromethyl)-2,4-dihydro-1,3-benzodioxine

• ChemBase ID: 86081
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: O1c2c(cc(cc2CCl)Br)COC1
• Canonical SMILES: ClCc1cc(Br)cc2c1OCOC2
• InChI: InChI=1S/C9H8BrClO2/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-2H,3-5H2
• InChIKey: MJTVUEYQWXWQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-(chloromethyl)-2,4-dihydro-1,3-benzodioxine
• IUPAC Traditional name: 6-bromo-8-(chloromethyl)-2,4-dihydro-1,3-benzodioxine
• Synonyms: 6-bromo-8-(chloromethyl)-4H-1,3-benzodioxine

Database IDs

• CAS Number: 129888-79-5
• MDL Number: MFCD00173702
• PubChem SID: 162073197
• PubChem CID: 2797508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.985922
• LogD (pH = 7.4): 2.985922
• Log P: 2.985922
• Molar Refractivity: 54.4185 cm^3
• Polarizability: 21.266222 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true