1-bromo-3-fluoro-2-iodobenzene

• ChemBase ID: 93688
• Molecular Formular: C6H3BrFI
• Molecular Mass: 300.8948932
• Monoisotopic Mass: 299.84468832
• SMILES: Brc1c(c(ccc1)F)I
• Canonical SMILES: Ic1c(F)cccc1Br
• InChI: InChI=1S/C6H3BrFI/c7-4-2-1-3-5(8)6(4)9/h1-3H
• InChIKey: FXEGEEUPPGLIIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-fluoro-2-iodobenzene
• IUPAC Traditional name: 1-bromo-3-fluoro-2-iodobenzene
• Synonyms: 1-Bromo-3-fluoro-2-iodobenzene; 2-Bromo-6-fluoroiodobenzene 99%

Database IDs

• CAS Number: 450412-29-0
• MDL Number: MFCD07368675
• PubChem SID: 162080373
• PubChem CID: 2783127

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: 18.52599 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-109°C/10mm
• Refractive Index: 1.6354

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold