2-bromo-1-fluoro-3-methoxybenzene

• ChemBase ID: 19147
• Molecular Formular: C7H6BrFO
• Molecular Mass: 205.0243432
• Monoisotopic Mass: 203.95860503
• SMILES: COc1c(c(ccc1)F)Br
• Canonical SMILES: COc1cccc(c1Br)F
• InChI: InChI=1S/C7H6BrFO/c1-10-6-4-2-3-5(9)7(6)8/h2-4H,1H3
• InChIKey: RNUBPKHSQXYYCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-fluoro-3-methoxybenzene
• IUPAC Traditional name: 2-bromo-1-fluoro-3-methoxybenzene
• Synonyms: 2-Bromo-3-fluoroanisole 99%; 2-Bromo-3-fluoroanisole

Database IDs

• CAS Number: 446-59-3
• MDL Number: MFCD03788540
• PubChem SID: 160982454
• PubChem CID: 2779318

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: 15.520678 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%