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

• ChemBase ID: 98092
• Molecular Formular: C8H8BrFO
• Molecular Mass: 219.0509232
• Monoisotopic Mass: 217.9742551
• SMILES: BrCc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(CBr)ccc1F
• InChI: InChI=1S/C8H8BrFO/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4H,5H2,1H3
• InChIKey: XRLJROQMXLOJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1-fluoro-2-methoxybenzene
• IUPAC Traditional name: 4-(bromomethyl)-1-fluoro-2-methoxybenzene
• Synonyms: 3-methoxy-4-fluorobenzyl bromide; 5-(Bromomethyl)-2-fluoroanisole; 5-(Bromomethyl)-2-fluorophenyl methyl ether; 4-Fluoro-3-methoxybenzyl bromide; 4-(Bromomethyl)-1-fluoro-2-methoxybenzene

Database IDs

• CAS Number: 141080-73-1
• MDL Number: MFCD04972878
• PubChem SID: 162084557
• PubChem CID: 17989267

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: 17.209991 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-40°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive