2-bromo-1-fluoro-4-iodobenzene

• ChemBase ID: 69310
• Molecular Formular: C6H3BrFI
• Molecular Mass: 300.8948932
• Monoisotopic Mass: 299.84468832
• SMILES: c1(c(cc(cc1)I)Br)F
• Canonical SMILES: Ic1ccc(c(c1)Br)F
• InChI: InChI=1S/C6H3BrFI/c7-5-3-4(9)1-2-6(5)8/h1-3H
• InChIKey: LHRMBQARSBULRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-fluoro-4-iodobenzene
• IUPAC Traditional name: 2-bromo-1-fluoro-4-iodobenzene
• Synonyms: 2-Bromo-1-fluoro-4-iodobenzene; 3-Bromo-4-fluoroiodobenzene 98%; 1-Bromo-2-fluoro-5-iodobenzene; 2-Bromo-1-fluoro-4-iodobenzene

Database IDs

• CAS Number: 811842-30-5
• MDL Number: MFCD04116322
• PubChem SID: 162035037
• PubChem CID: 2756980

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: 18.515827 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: 95+%