5-bromo-2-fluorophenol

• ChemBase ID: 18843
• Molecular Formular: C6H4BrFO
• Molecular Mass: 190.9977632
• Monoisotopic Mass: 189.94295497
• SMILES: c1(ccc(c(c1)O)F)Br
• Canonical SMILES: Brc1ccc(c(c1)O)F
• InChI: InChI=1S/C6H4BrFO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
• InChIKey: YPTHSYKJDRMAJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-fluorophenol
• IUPAC Traditional name: 5-bromo-2-fluorophenol
• Synonyms: 5-Bromo-2-fluorophenol 98%; 5-Bromo-2-fluorophenol

Database IDs

• CAS Number: 112204-58-7
• MDL Number: MFCD07782066
• PubChem SID: 160982150
• PubChem CID: 183421

CALCULATED PROPERTIES

• Acid pKa: 7.7826056
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5788932
• LogD (pH = 7.4): 2.43199
• Log P: 2.581135
• Molar Refractivity: 35.8781 cm^3
• Polarizability: 13.665229 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 53°C/2mm
• Hydrophobicity(logP): 2.682

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%