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

• ChemBase ID: 99012
• Molecular Formular: C6H2BrF2I
• Molecular Mass: 318.8853564
• Monoisotopic Mass: 317.8352665
• SMILES: Fc1cc(cc(c1I)F)Br
• Canonical SMILES: Brc1cc(F)c(c(c1)F)I
• InChI: InChI=1S/C6H2BrF2I/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
• InChIKey: NLWAKVGODLJALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 160976-02-3
• MDL Number: MFCD01861126
• PubChem SID: 162085314
• PubChem CID: 2782702

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: 18.513052 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-42°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%