1,3-difluoro-5-iodobenzene

• ChemBase ID: 15075
• Molecular Formular: C6H3F2I
• Molecular Mass: 239.9892964
• Monoisotopic Mass: 239.92475454
• SMILES: c1(cc(cc(c1)I)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)I
• InChI: InChI=1S/C6H3F2I/c7-4-1-5(8)3-6(9)2-4/h1-3H
• InChIKey: QQCFOQNFPIAENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-5-iodobenzene
• IUPAC Traditional name: 1,3-difluoro-5-iodobenzene
• Synonyms: 3,5-Difluoroiodobenzene; 1,3-Difluoro-5-iodobenzene; 3,5-Difluoroiodobenzene 98%; 3,5-Difluoroiodobenzene; 3,5-difluoro iodobenzene; 1,3-Difluoro-5-iodobenzene; 1,3-Difluoro-5-iodobenzene; 3,5-二氟碘苯; 1,3-二氟-5-碘苯

Database IDs

• CAS Number: 2265-91-0
• EC Number: 000-000-0
• MDL Number: MFCD03094155
• Beilstein Number: 2041185
• PubChem SID: 24879758; 160978382
• PubChem CID: 2778221

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: 15.258035 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 173-174 °C(lit.); 173-174°C; 173-174°C
• Flash Point: 179.6 °F; 82 °C; 82°C; 82°C(179°F)
• Refractive Index: 1.554; 1.5540; n20/D 1.5540(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-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 - 558605

Packaging
5 g in glass bottle