3-bromo-2-fluoro-5-methylphenol

• ChemBase ID: 291610
• Molecular Formular: C7H6BrFO
• Molecular Mass: 205.0243432
• Monoisotopic Mass: 203.95860503
• SMILES: Oc1cc(C)cc(Br)c1F
• Canonical SMILES: Cc1cc(O)c(c(c1)Br)F
• InChI: InChI=1S/C7H6BrFO/c1-4-2-5(8)7(9)6(10)3-4/h2-3,10H,1H3
• InChIKey: QHVGXKWNWNRIIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-fluoro-5-methylphenol
• IUPAC Traditional name: 3-bromo-2-fluoro-5-methylphenol
• Synonyms: 3-Bromo-2-fluoro-5-methylphenol

Database IDs

• CAS Number: 1026796-51-9
• MDL Number: MFCD12910492
• PubChem SID: 180677141
• PubChem CID: 52180810

CALCULATED PROPERTIES

• Molar Refractivity: 40.9193 cm^3
• Polarizability: 15.385613 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 7.934512
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.092975
• LogD (pH = 7.4): 2.984247
• Log P: 3.0945563

PROPERTIES

Product Information

• Purity: 95+%