3-bromo-4-fluorophenol

• ChemBase ID: 67599
• Molecular Formular: C6H4BrFO
• Molecular Mass: 190.9977632
• Monoisotopic Mass: 189.94295497
• SMILES: c1(cc(c(cc1)F)Br)O
• Canonical SMILES: Oc1ccc(c(c1)Br)F
• InChI: InChI=1S/C6H4BrFO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H
• InChIKey: QWTULQLVGNZMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-fluorophenol
• IUPAC Traditional name: 3-bromo-4-fluorophenol
• Synonyms: 3-Bromo-4-fluorophenol

Database IDs

• CAS Number: 27407-11-0
• MDL Number: MFCD03425884
• PubChem SID: 162033334
• PubChem CID: 2783381

CALCULATED PROPERTIES

• Acid pKa: 8.614527
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5808036
• LogD (pH = 7.4): 2.5555723
• Log P: 2.581135
• Molar Refractivity: 35.8781 cm^3
• Polarizability: 13.671136 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78°C/0.5mm
• Flash Point: 99°C
• Hydrophobicity(logP): 2.805

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%; 98%