1-bromo-2-fluoro-4-methoxybenzene

• ChemBase ID: 11784
• Molecular Formular: C7H6BrFO
• Molecular Mass: 205.0243432
• Monoisotopic Mass: 203.95860503
• SMILES: c1c(c(cc(c1)OC)F)Br
• Canonical SMILES: COc1ccc(c(c1)F)Br
• InChI: InChI=1S/C7H6BrFO/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,1H3
• InChIKey: XANVIFOBBVAKCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-fluoro-4-methoxybenzene
• IUPAC Traditional name: 1-bromo-2-fluoro-4-methoxybenzene
• Synonyms: 4-Bromo-3-fluoroanisole; 3-Fluoro-4-bromoanisole; 4-Bromo-3-fluoroanisole; 1-Bromo-2-fluoro-4-methoxybenzene; 4-Bromo-3-fluoroanisole 98%; 1-broMo-2-fluoro-4-Methoxybenzene; 4-溴-3-氟苯甲醚

Database IDs

• CAS Number: 458-50-4
• MDL Number: MFCD01310983
• PubChem SID: 160975091
• PubChem CID: 3718444

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: 15.513788 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-219°C
• Boiling Point: 216°C
• Flash Point: 85°C(185°F)
• Density: 1.60

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%

DETAILS

Toronto Research Chemicals - B684390

A halo-aryl compound used in the preparation of orally available mGlu1 receptor enhancers.

REFERENCES

• Vieira, E. et al.: Bioorg. Med. Chem. Lett., 19, 6 (2009)