2-bromo-4-fluoro-1-[(3-fluorophenyl)methoxy]benzene

• ChemBase ID: 291607
• Molecular Formular: C13H9BrF2O
• Molecular Mass: 299.1107664
• Monoisotopic Mass: 297.98048335
• SMILES: Fc1cc(COc2ccc(F)cc2Br)ccc1
• Canonical SMILES: Fc1ccc(c(c1)Br)OCc1cccc(c1)F
• InChI: InChI=1S/C13H9BrF2O/c14-12-7-11(16)4-5-13(12)17-8-9-2-1-3-10(15)6-9/h1-7H,8H2
• InChIKey: HOOZIJMBRYRKDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-1-[(3-fluorophenyl)methoxy]benzene
• IUPAC Traditional name: 2-bromo-4-fluoro-1-[(3-fluorophenyl)methoxy]benzene
• Synonyms: 2-Bromo-4-fluoro-1-((3-fluorobenzyl)oxy)benzene

Database IDs

• CAS Number: 1019446-41-3
• MDL Number: MFCD11127641
• PubChem SID: 180677138
• PubChem CID: 28369552

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.594204
• LogD (pH = 7.4): 4.594204
• Log P: 4.594204
• Molar Refractivity: 65.1894 cm^3
• Polarizability: 24.699081 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%