1-bromo-3,5-difluoro-2-iodobenzene

• ChemBase ID: 94192
• Molecular Formular: C6H2BrF2I
• Molecular Mass: 318.8853564
• Monoisotopic Mass: 317.8352665
• SMILES: Brc1c(c(cc(c1)F)F)I
• Canonical SMILES: Fc1cc(F)c(c(c1)Br)I
• InChI: InChI=1S/C6H2BrF2I/c7-4-1-3(8)2-5(9)6(4)10/h1-2H
• InChIKey: KJJGFGWQNCPZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,5-difluoro-2-iodobenzene
• IUPAC Traditional name: 1-bromo-3,5-difluoro-2-iodobenzene
• Synonyms: 1-Bromo-3,5-difluoro-2-iodobenzene; 2-Bromo-4,6-difluoroiodobenzene 97%; 1-Bromo-3,5-difluoro-2-iodobenzene

Database IDs

• CAS Number: 175278-11-2
• MDL Number: MFCD00042183
• PubChem SID: 162080847
• PubChem CID: 519447

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: 18.509535 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-105°C/15mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%