1-bromo-2-fluoro-3-methoxybenzene

• ChemBase ID: 94362
• Molecular Formular: C7H6BrFO
• Molecular Mass: 205.0243432
• Monoisotopic Mass: 203.95860503
• SMILES: O(c1c(c(ccc1)Br)F)C
• Canonical SMILES: COc1cccc(c1F)Br
• InChI: InChI=1S/C7H6BrFO/c1-10-6-4-2-3-5(8)7(6)9/h2-4H,1H3
• InChIKey: USVPQAWBFVANTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-fluoro-3-methoxybenzene
• IUPAC Traditional name: 1-bromo-2-fluoro-3-methoxybenzene
• Synonyms: 3-Bromo-2-fluoroanisole

Database IDs

• MDL Number: MFCD07780183
• PubChem SID: 162081016
• PubChem CID: 19754845

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.727029
• LogD (pH = 7.4): 2.727029
• Log P: 2.727029
• Molar Refractivity: 40.3604 cm^3
• Polarizability: 15.5144005 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Light Sensitive