1-(benzyloxy)-4-bromo-2-fluoro-3-methoxybenzene

• ChemBase ID: 291174
• Molecular Formular: C14H12BrFO2
• Molecular Mass: 311.1462832
• Monoisotopic Mass: 310.00046984
• SMILES: COc1c(F)c(OCc2ccccc2)ccc1Br
• Canonical SMILES: COc1c(Br)ccc(c1F)OCc1ccccc1
• InChI: InChI=1S/C14H12BrFO2/c1-17-14-11(15)7-8-12(13(14)16)18-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
• InChIKey: YQSYBUBTVOCLQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-4-bromo-2-fluoro-3-methoxybenzene
• IUPAC Traditional name: 1-(benzyloxy)-4-bromo-2-fluoro-3-methoxybenzene
• Synonyms: 1-(Benzyloxy)-4-bromo-2-fluoro-3-methoxybenzene

Database IDs

• CAS Number: 1228957-07-0
• MDL Number: MFCD16618958
• PubChem SID: 180676705
• PubChem CID: 53217013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.293831
• LogD (pH = 7.4): 4.293831
• Log P: 4.293831
• Molar Refractivity: 71.4362 cm^3
• Polarizability: 27.447054 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%