1,4-difluoro-2-iodobenzene

• ChemBase ID: 15073
• Molecular Formular: C6H3F2I
• Molecular Mass: 239.9892964
• Monoisotopic Mass: 239.92475454
• SMILES: c1c(ccc(c1I)F)F
• Canonical SMILES: Fc1ccc(c(c1)I)F
• InChI: InChI=1S/C6H3F2I/c7-4-1-2-5(8)6(9)3-4/h1-3H
• InChIKey: WBYVNDUCUMNZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-difluoro-2-iodobenzene
• IUPAC Traditional name: 1,4-difluoro-2-iodobenzene
• Synonyms: 2,5-Difluoroiodobenzene; 1,4-Difluoro-2-iodobenzene; 2,5-Difluoroiodobenzene 98%; 2,5-Difluoroiodobenzene; 1,4-Difluoro-2-iodobenzene; 2,5-二氟碘苯; 1,4-二氟-2-碘代苯

Database IDs

• CAS Number: 2265-92-1
• MDL Number: MFCD03094151
• PubChem SID: 160978380; 24879757
• PubChem CID: 223084

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: 15.268094 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 178-179 °C(lit.); 178-179°C; 178-179°C
• Flash Point: 185 °F; 85 °C; 85°C; 85°C(185°F)
• Density: 1.998; 1.998 g/mL at 25 °C(lit.)
• Refractive Index: 1.5600; 1.5630; n20/D 1.5600(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Linear Formula: F2C6H3I

DETAILS

Sigma Aldrich - 558591

Packaging
5 g in glass bottle