1-bromo-2-fluoro-4-(methoxymethyl)benzene

• ChemBase ID: 180258
• Molecular Formular: C8H8BrFO
• Molecular Mass: 219.0509232
• Monoisotopic Mass: 217.9742551
• SMILES: c1(c(ccc(c1)COC)Br)F
• Canonical SMILES: COCc1ccc(c(c1)F)Br
• InChI: InChI=1S/C8H8BrFO/c1-11-5-6-2-3-7(9)8(10)4-6/h2-4H,5H2,1H3
• InChIKey: FCRIACNFIULRHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-fluoro-4-(methoxymethyl)benzene
• IUPAC Traditional name: 1-bromo-2-fluoro-4-(methoxymethyl)benzene
• Synonyms: 1-bromo-2-fluoro-4-(methoxymethyl)benzene

Database IDs

• CAS Number: 162744-47-0
• PubChem SID: 164236168
• PubChem CID: 20591662

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.760477
• LogD (pH = 7.4): 2.760477
• Log P: 2.760477
• Molar Refractivity: 45.4643 cm^3
• Polarizability: 17.31415 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true