1-bromo-3-fluoro-2-methoxybenzene

• ChemBase ID: 22428
• Molecular Formular: C7H6BrFO
• Molecular Mass: 205.0243432
• Monoisotopic Mass: 203.95860503
• SMILES: COc1c(cccc1F)Br
• Canonical SMILES: COc1c(F)cccc1Br
• InChI: InChI=1S/C7H6BrFO/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,1H3
• InChIKey: RLSQPLJXDTXSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-fluoro-2-methoxybenzene
• IUPAC Traditional name: 1-bromo-3-fluoro-2-methoxybenzene
• Synonyms: 1-Bromo-3-fluoro-2-methoxybenzene; 2-Bromo-6-fluoroanisole

Database IDs

• CAS Number: 845829-94-9
• MDL Number: MFCD04974125
• PubChem SID: 160985735
• PubChem CID: 16102688

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: 15.514619 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%