1,4-diiodobenzene

• ChemBase ID: 70489
• Molecular Formular: C6H4I2
• Molecular Mass: 329.9049
• Monoisotopic Mass: 329.84024613
• SMILES: c1(ccc(cc1)I)I
• Canonical SMILES: Ic1ccc(cc1)I
• InChI: InChI=1S/C6H4I2/c7-5-1-2-6(8)4-3-5/h1-4H
• InChIKey: LFMWZTSOMGDDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diiodobenzene
• IUPAC Traditional name: 1,4-diiodobenzene
• Synonyms: 1,4-Diiodobenzene; 1,4-Diiodobenzene; p-Diiodobenzene; 1,4-二碘苯

Database IDs

• CAS Number: 624-38-4
• EC Number: 210-842-2
• MDL Number: MFCD00001054
• Beilstein Number: 1904546
• PubChem SID: 24863703; 162036205; 24851598
• PubChem CID: 12208

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8311348
• LogD (pH = 7.4): 3.8311348
• Log P: 3.8311348
• Molar Refractivity: 52.783 cm^3
• Polarizability: 20.947104 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132°C; 131-133 °C; 131-133 °C(lit.); 131-133°C
• Boiling Point: 285 °C(lit.); 285°C; 285°C

Safety Information

• Storage Warning: 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; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95+%; 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C6H4I2

DETAILS

MP Biomedicals - 05223172

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 193526

Packaging
10, 50 g in glass bottle

REFERENCES

• Undergoes Pd-catalyzed carbonylative cross-coupling with arylboronic acids, e.g. 4-Methylbenzeneboronic acid, A13347, to give diketones; (cf. trans-Dichlorobis(triphenylphosphine)palladium(II), 10491 and Appendix 5): Tetrahedron Lett., 34, 7595 (1993); J. Org. Chem., 63, 4726 (1998):