2-bromo-3-fluorophenol

• ChemBase ID: 67438
• Molecular Formular: C6H4BrFO
• Molecular Mass: 190.9977632
• Monoisotopic Mass: 189.94295497
• SMILES: c1(c(c(ccc1)F)Br)O
• Canonical SMILES: Brc1c(O)cccc1F
• InChI: InChI=1S/C6H4BrFO/c7-6-4(8)2-1-3-5(6)9/h1-3,9H
• InChIKey: LMFRSLRJXLATRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 443-81-2
• MDL Number: MFCD04037220
• PubChem SID: 162033173
• PubChem CID: 12175701

CALCULATED PROPERTIES

• Acid pKa: 7.204653
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5727088
• LogD (pH = 7.4): 2.176537
• Log P: 2.581135
• Molar Refractivity: 35.8781 cm^3
• Polarizability: 13.677717 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 98%; 99%