1-fluoro-4-iodobenzene

• ChemBase ID: 7499
• Molecular Formular: C6H4FI
• Molecular Mass: 221.9988332
• Monoisotopic Mass: 221.93417635
• SMILES: Fc1ccc(cc1)I
• Canonical SMILES: Fc1ccc(cc1)I
• InChI: InChI=1S/C6H4FI/c7-5-1-3-6(8)4-2-5/h1-4H
• InChIKey: KGNQDBQYEBMPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-iodobenzene
• IUPAC Traditional name: benzene, 1-fluoro-4-iodo-
• Synonyms: 4-Fluoroiodobenzene; p-FLUOROIODOBENZENE; 4-Fluoroiodobenzene; 4-Fluoroiodobenzene 99%; 1-Fluoro-4-iodobenzene; 4-Fluoroiodobenzene; 1-Fluoro-4-iodobenzene; 对氟碘苯; 1-氟-4-碘苯

Database IDs

• CAS Number: 352-34-1
• EC Number: 206-522-7
• MDL Number: MFCD00001052
• Beilstein Number: 1853970
• PubChem SID: 160970806; 24853127
• PubChem CID: 9605

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0448923
• LogD (pH = 7.4): 3.0448923
• Log P: 3.0448923
• Molar Refractivity: 39.6369 cm^3
• Polarizability: 15.323858 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20 °C(lit.); -20°C; -20°C
• Boiling Point: 182-184 °C(lit.); 182-184°C; 182-184°C
• Flash Point: 154.4 °F; 68 °C; 68°C; 68°C(154°F)
• Density: 1.925; 1.925 g/mL at 25 °C(lit.)
• Refractive Index: 1.583; 1.5830; n20/D 1.583(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; 26-37-60
• TSCA Listed: true; 是
• 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

Product Information

• Purity: 97%; 98%; 99%
• Contains: copper as stabilizer
• Linear Formula: FC6H4I

DETAILS

MP Biomedicals - 05210196

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC3780

Tet. Lett., 33 7499 (1992): Using LDA regioselective metallation can be achieved ortho- to the fluorine atom.J.Med.Chem,40,717(1997):5-iodoanthranilic acid & deriv.

Sigma Aldrich - 219428

Packaging
5, 50 g in glass bottle

REFERENCES

• Regioselective metallation can be accomplished with LDA ortho to the fluoro substituent: Tetrahedron Lett., 33, 7499 (1992). Subsequent carboxylation and F ^- displacement with an amine has been used to synthesize 5-iodoanthranilic acid derivatives: J. Med. Chem., 40, 717 (1997).