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

• ChemBase ID: 18426
• Molecular Formular: C6H2BrF2I
• Molecular Mass: 318.8853564
• Monoisotopic Mass: 317.8352665
• SMILES: c1(cc(c(c(c1)F)Br)F)I
• Canonical SMILES: Ic1cc(F)c(c(c1)F)Br
• InChI: InChI=1S/C6H2BrF2I/c7-6-4(8)1-3(10)2-5(6)9/h1-2H
• InChIKey: WOLGNRYEQPISPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 155906-10-8
• MDL Number: MFCD06797752
• PubChem SID: 160981733
• PubChem CID: 2761406

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: 18.505842 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
• TSCA Listed: false

Product Information

• Purity: 97%; 98%