1-(bromomethyl)-4-fluoro-2-methoxybenzene

• ChemBase ID: 288695
• Molecular Formular: C8H8BrFO
• Molecular Mass: 219.0509232
• Monoisotopic Mass: 217.9742551
• SMILES: COc1cc(F)ccc1CBr
• Canonical SMILES: COc1cc(F)ccc1CBr
• InChI: InChI=1S/C8H8BrFO/c1-11-8-4-7(10)3-2-6(8)5-9/h2-4H,5H2,1H3
• InChIKey: RMNIOIWNIRMLQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-fluoro-2-methoxybenzene
• IUPAC Traditional name: 1-(bromomethyl)-4-fluoro-2-methoxybenzene
• Synonyms: 1-(Bromomethyl)-4-fluoro-2-methoxybenzene

Database IDs

• CAS Number: 886498-51-7
• PubChem SID: 180674226
• PubChem CID: 17750771

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7310138
• LogD (pH = 7.4): 2.7310138
• Log P: 2.7310138
• Molar Refractivity: 45.588 cm^3
• Polarizability: 17.209888 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%