1,2-difluoro-4-iodobenzene

• ChemBase ID: 9143
• Molecular Formular: C6H3F2I
• Molecular Mass: 239.9892964
• Monoisotopic Mass: 239.92475454
• SMILES: c1(ccc(cc1F)I)F
• Canonical SMILES: Ic1ccc(c(c1)F)F
• InChI: InChI=1S/C6H3F2I/c7-5-2-1-4(9)3-6(5)8/h1-3H
• InChIKey: KSASJELKLBIMSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-difluoro-4-iodobenzene
• IUPAC Traditional name: 1,2-difluoro-4-iodobenzene
• Synonyms: 3,4-Difluoroiodobenzene; 1,2-Difluoro-4-iodobenzene; 3,4-Difluoroiodobenzene 99%; 3,4-Difluoroiodobenzene; 3,4-Difluoroiodobenzene; 1,2-Difluoro-4-iodobenzene; 1,2-difluoro-4-iodobenzene; 1,2-二氟-4-碘苯; 3,4-二氟碘苯; 1,2-二氟-4-碘代苯

Database IDs

• CAS Number: 64248-58-4
• MDL Number: MFCD00044630
• Beilstein Number: 2081099
• PubChem SID: 24867338; 160972450
• PubChem CID: 2724444

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: 15.255932 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 177-178 °C(lit.); 177-178°C; 177-178°C
• Flash Point: 163.4 °F; 72°C; 72°C(161°F); 73 °C
• Density: 1.99; 1.99 g/mL at 25 °C(lit.); 1.990
• Refractive Index: 1.559; 1.5590; n20/D 1.558(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%; 99%
• Contains: copper as stabilizer
• Linear Formula: F2C6H3I

DETAILS

Sigma Aldrich - 441201

Application
Used as an intermediate in the synthesis of a fluorinated (aryloxyalkyl)isoxazole as a potential picornavirus inhibitor.1
Packaging
10 g in glass bottle