1,3-difluoro-2-iodobenzene

• ChemBase ID: 15074
• Molecular Formular: C6H3F2I
• Molecular Mass: 239.9892964
• Monoisotopic Mass: 239.92475454
• SMILES: c1(cccc(c1I)F)F
• Canonical SMILES: Fc1cccc(c1I)F
• InChI: InChI=1S/C6H3F2I/c7-4-2-1-3-5(8)6(4)9/h1-3H
• InChIKey: VQMXWPLTZBKNEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-2-iodobenzene
• IUPAC Traditional name: 1,3-difluoro-2-iodobenzene
• Synonyms: 2,6-Difluoroiodobenzene; 1,3-Difluoro-2-iodobenzene; 1,3-Difluoro-2-iodobenzene

Database IDs

• CAS Number: 13697-89-7
• MDL Number: MFCD04039247
• PubChem SID: 160978381
• PubChem CID: 2782738

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1875942
• LogD (pH = 7.4): 3.1875942
• Log P: 3.1875942
• Molar Refractivity: 39.8533 cm^3
• Polarizability: 15.277538 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24°C
• Boiling Point: 71°C/14.25mm; 71°C?14.25mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%