2-(2-bromo-4-fluorophenoxymethyl)quinoline

• ChemBase ID: 269685
• Molecular Formular: C16H11BrFNO
• Molecular Mass: 332.1670432
• Monoisotopic Mass: 331.0008042
• SMILES: n1c2c(ccc1COc1c(cc(cc1)F)Br)cccc2
• Canonical SMILES: Fc1ccc(c(c1)Br)OCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C16H11BrFNO/c17-14-9-12(18)6-8-16(14)20-10-13-7-5-11-3-1-2-4-15(11)19-13/h1-9H,10H2
• InChIKey: ZCYQBFSXVIWNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-fluorophenoxymethyl)quinoline
• IUPAC Traditional name: 2-(2-bromo-4-fluorophenoxymethyl)quinoline
• Synonyms: 2-(2-bromo-4-fluorophenoxymethyl)quinoline

Database IDs

• MDL Number: MFCD13559551
• PubChem SID: 164325595
• PubChem CID: 28775087

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6886253
• LogD (pH = 7.4): 4.6906033
• Log P: 4.690629
• Molar Refractivity: 78.3721 cm^3
• Polarizability: 31.412117 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 4.681

Product Information

• Purity: 95%