1-(bromomethyl)-2-fluoro-3-methoxybenzene

• ChemBase ID: 99911
• Molecular Formular: C8H8BrFO
• Molecular Mass: 219.0509232
• Monoisotopic Mass: 217.9742551
• SMILES: BrCc1c(c(ccc1)OC)F
• Canonical SMILES: BrCc1cccc(c1F)OC
• InChI: InChI=1S/C8H8BrFO/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4H,5H2,1H3
• InChIKey: AFJSFTQVPPXCRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-fluoro-3-methoxybenzene
• IUPAC Traditional name: 1-(bromomethyl)-2-fluoro-3-methoxybenzene
• Synonyms: 3-(Bromomethyl)-2-fluoroanisole; 2-Fluoro-3-methoxybenzyl bromide

Database IDs

• CAS Number: 447463-56-1
• MDL Number: MFCD09743597
• PubChem SID: 162086158
• PubChem CID: 26986100

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: 17.20992 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47°C
• Boiling Point: 126-127°C/10mm

Safety Information

• Storage Warning: Corrosive