2-(4-bromo-3-fluoro-2-methylphenoxy)oxane

• ChemBase ID: 300694
• Molecular Formular: C12H14BrFO2
• Molecular Mass: 289.1407632
• Monoisotopic Mass: 288.01611991
• SMILES: Cc1c(ccc(c1F)Br)OC1CCCCO1
• Canonical SMILES: Brc1ccc(c(c1F)C)OC1CCCCO1
• InChI: InChI=1S/C12H14BrFO2/c1-8-10(6-5-9(13)12(8)14)16-11-4-2-3-7-15-11/h5-6,11H,2-4,7H2,1H3
• InChIKey: FSUDJWLFFXKJCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-3-fluoro-2-methylphenoxy)oxane
• IUPAC Traditional name: 2-(4-bromo-3-fluoro-2-methylphenoxy)oxane
• Synonyms: 2-(4-Bromo-3-fluoro-2-methylphenoxy)tetrahydropyran

Database IDs

• MDL Number: MFCD22418791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.141018
• LogD (pH = 7.4): 4.141018
• Log P: 4.141018
• Molar Refractivity: 63.4351 cm^3
• Polarizability: 24.53257 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%