2-bromo-1-fluoro-3,5-dimethoxybenzene

• ChemBase ID: 94799
• Molecular Formular: C8H8BrFO2
• Molecular Mass: 235.0503232
• Monoisotopic Mass: 233.96916972
• SMILES: Fc1c(c(cc(c1)OC)OC)Br
• Canonical SMILES: COc1cc(OC)c(c(c1)F)Br
• InChI: InChI=1S/C8H8BrFO2/c1-11-5-3-6(10)8(9)7(4-5)12-2/h3-4H,1-2H3
• InChIKey: DGHHLXADLQCVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-fluoro-3,5-dimethoxybenzene
• IUPAC Traditional name: 2-bromo-1-fluoro-3,5-dimethoxybenzene
• Synonyms: 2-Bromo-3,5-dimethoxy-1-fluorobenzene 98%

Database IDs

• CAS Number: 206860-47-1
• MDL Number: MFCD00191848
• PubChem SID: 162081453
• PubChem CID: 688225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5693579
• LogD (pH = 7.4): 2.5693579
• Log P: 2.5693579
• Molar Refractivity: 46.8236 cm^3
• Polarizability: 18.084871 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant