1-(bromomethyl)-3-fluoro-5-methoxybenzene

• ChemBase ID: 69201
• Molecular Formular: C8H8BrFO
• Molecular Mass: 219.0509232
• Monoisotopic Mass: 217.9742551
• SMILES: C(c1cc(cc(c1)OC)F)Br
• Canonical SMILES: BrCc1cc(OC)cc(c1)F
• InChI: InChI=1S/C8H8BrFO/c1-11-8-3-6(5-9)2-7(10)4-8/h2-4H,5H2,1H3
• InChIKey: DDLZKVGBEBRKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-fluoro-5-methoxybenzene
• IUPAC Traditional name: 1-(bromomethyl)-3-fluoro-5-methoxybenzene
• Synonyms: 3-Fluoro-5-methoxybenzyl bromide 98%; 3-Fluoro-5-methoxybenzyl bromide

Database IDs

• CAS Number: 914637-29-9
• MDL Number: MFCD08741378
• PubChem SID: 162034930
• PubChem CID: 26343844

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: 17.209667 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 98%