1-bromo-2,5-difluoro-4-iodobenzene

• ChemBase ID: 94980
• Molecular Formular: C6H2BrF2I
• Molecular Mass: 318.8853564
• Monoisotopic Mass: 317.8352665
• SMILES: Ic1c(cc(c(c1)F)Br)F
• Canonical SMILES: Fc1cc(I)c(cc1Br)F
• InChI: InChI=1S/C6H2BrF2I/c7-3-1-5(9)6(10)2-4(3)8/h1-2H
• InChIKey: DOGSQPBKZOMWDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,5-difluoro-4-iodobenzene
• IUPAC Traditional name: 1-bromo-2,5-difluoro-4-iodobenzene
• Synonyms: 1-Bromo-2,5-difluoro-4-iodobenzene; 4-Bromo-2,5-difluoroiodobenzene

Database IDs

• CAS Number: 145349-66-2
• MDL Number: MFCD04973906
• PubChem SID: 162081632
• PubChem CID: 2756921

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9563468
• LogD (pH = 7.4): 3.9563468
• Log P: 3.9563468
• Molar Refractivity: 47.4761 cm^3
• Polarizability: 18.50973 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-57°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold