2-bromo-6-fluorophenol

• ChemBase ID: 22427
• Molecular Formular: C6H4BrFO
• Molecular Mass: 190.9977632
• Monoisotopic Mass: 189.94295497
• SMILES: c1ccc(c(c1F)O)Br
• Canonical SMILES: Oc1c(F)cccc1Br
• InChI: InChI=1S/C6H4BrFO/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
• InChIKey: DNFDDDWPODPCHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-fluorophenol
• IUPAC Traditional name: 2-bromo-6-fluorophenol
• Synonyms: 2-Bromo-6-fluorophenol; 2-Bromo-6-fluorophenol 96%

Database IDs

• CAS Number: 2040-89-3
• MDL Number: MFCD03788533
• PubChem SID: 160985734
• PubChem CID: 2779284

CALCULATED PROPERTIES

• Acid pKa: 7.1397524
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.571377
• LogD (pH = 7.4): 2.137431
• Log P: 2.581135
• Molar Refractivity: 35.8781 cm^3
• Polarizability: 13.6717825 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%