4-bromo-1-fluoro-2-methoxybenzene

• ChemBase ID: 19132
• Molecular Formular: C7H6BrFO
• Molecular Mass: 205.0243432
• Monoisotopic Mass: 203.95860503
• SMILES: COc1c(ccc(c1)Br)F
• Canonical SMILES: COc1cc(Br)ccc1F
• InChI: InChI=1S/C7H6BrFO/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,1H3
• InChIKey: SEVMQEIGENUPIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-fluoro-2-methoxybenzene
• IUPAC Traditional name: 4-bromo-1-fluoro-2-methoxybenzene
• Synonyms: 4-Bromo-1-fluoro-2-methoxybenzene; 5-Bromo-2-fluorophenyl methyl ether; 5-Bromo-2-fluoroanisole 98%; 5-Bromo-2-fluoroanisole; 2-Fluoro-5-bromoanisole

Database IDs

• CAS Number: 103291-07-2
• MDL Number: MFCD01861130
• PubChem SID: 160982439
• PubChem CID: 13604909

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: 15.507887 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-85°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 97%; 98%