4-bromo-1-fluoro-2-iodobenzene

• ChemBase ID: 18432
• Molecular Formular: C6H3BrFI
• Molecular Mass: 300.8948932
• Monoisotopic Mass: 299.84468832
• SMILES: c1(c(cc(cc1)Br)I)F
• Canonical SMILES: Brc1ccc(c(c1)I)F
• InChI: InChI=1S/C6H3BrFI/c7-4-1-2-5(8)6(9)3-4/h1-3H
• InChIKey: JNETZJWWXCLUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-fluoro-2-iodobenzene
• IUPAC Traditional name: 4-bromo-1-fluoro-2-iodobenzene
• Synonyms: 4-Bromo-1-fluoro-2-iodobenzene; 5-Bromo-2-fluoroiodobenzene; 3-Iodo-4-fluorobromobenzene; 4-Fluoro-3-iodobromobenzene; 4-Bromo-1-fluoro-2-iodobenzene

Database IDs

• CAS Number: 116272-41-4
• MDL Number: MFCD07368751
• PubChem SID: 160981739
• PubChem CID: 2782750

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: 18.519648 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%; 98%