1-bromo-3-fluoro-5-iodobenzene

• ChemBase ID: 68961
• Molecular Formular: C6H3BrFI
• Molecular Mass: 300.8948932
• Monoisotopic Mass: 299.84468832
• SMILES: c1(cc(cc(c1)I)F)Br
• Canonical SMILES: Fc1cc(Br)cc(c1)I
• InChI: InChI=1S/C6H3BrFI/c7-4-1-5(8)3-6(9)2-4/h1-3H
• InChIKey: OQUKJSVQMVBUBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-fluoro-5-iodobenzene
• IUPAC Traditional name: 1-bromo-3-fluoro-5-iodobenzene
• Synonyms: 3-Fluoro-5-iodobromobenzene

Database IDs

• CAS Number: 845866-85-5
• MDL Number: MFCD06657969
• PubChem SID: 162034691
• PubChem CID: 2761186

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.813645
• LogD (pH = 7.4): 3.813645
• Log P: 3.813645
• Molar Refractivity: 47.2597 cm^3
• Polarizability: 18.5102 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%