3-bromo-2-fluorophenol

• ChemBase ID: 29754
• Molecular Formular: C6H4BrFO
• Molecular Mass: 190.9977632
• Monoisotopic Mass: 189.94295497
• SMILES: c1(c(c(ccc1)Br)F)O
• Canonical SMILES: Fc1c(O)cccc1Br
• InChI: InChI=1S/C6H4BrFO/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
• InChIKey: MEZFCUMYQXLFOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-fluorophenol
• IUPAC Traditional name: 3-bromo-2-fluorophenol
• Synonyms: 3-Bromo-2-fluorophenol

Database IDs

• CAS Number: 156682-53-0
• MDL Number: MFCD09864673
• PubChem SID: 160993061
• PubChem CID: 18401257

CALCULATED PROPERTIES

• Acid pKa: 7.826188
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5791068
• LogD (pH = 7.4): 2.4441674
• Log P: 2.581135
• Molar Refractivity: 35.8781 cm^3
• Polarizability: 13.671604 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%