iodobenzene

• ChemBase ID: 2001
• Molecular Formular: C6H5I
• Molecular Mass: 204.00837
• Monoisotopic Mass: 203.94359816
• SMILES: Ic1ccccc1
• Canonical SMILES: Ic1ccccc1
• InChI: InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H
• InChIKey: SNHMUERNLJLMHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: iodobenzene
• IUPAC Traditional name: iodophenyl
• Synonyms: Iodobenzene; Phenyl iodide; Iodobenzene; Iodophenyl; 碘苯

Database IDs

• CAS Number: 591-50-4
• EC Number: 209-719-6
• MDL Number: MFCD00001029
• Beilstein Number: 1446140
• Merck Index: 145029
• PubChem SID: 46507103; 24896121; 24880561; 160965456
• PubChem CID: 11575
• CHEMBL: 116296
• Chemspider ID: 11087
• DrugBank ID: DB02252
• Wikipedia Title: Iodobenzene

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9021902
• LogD (pH = 7.4): 2.9021902
• Log P: 2.9021902
• Molar Refractivity: 39.4205 cm^3
• Polarizability: 15.444966 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.0
• LOG S: -3.15
• Solubility (Water): 1.45e-01 g/l

PROPERTIES

Physical Property

• Melting Point: -29 °C; -29 °C(lit.); -31°C; -31°C
• Boiling Point: 188 °C; 188 °C(lit.); 188-189°C; 188-189°C
• Flash Point: 170.6 °F; 74°C; 74°C(165°F); 77 °C
• Density: 1.823 g/mL at 25 °C(lit.); 1.826; 1.830 g/mL at 20 °C; 1.831 g/cm^3
• Refractive Index: 1.6200; n20/D 1.62(lit.); n20/D 1.620

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; Light Sensitive
• RTECS: DA3390000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22; 22-36
• Safety Statements: 23-36; 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H302-H332
• GHS Precautionary statements: P261-P280F; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0% (GC); 97%; 98%
• Grade: puriss.
• Contains: silver wool as stabilizer
• Empirical Formula (Hill Notation): C6H5I

DETAILS

DrugBank - DB02252

Drug information: experimental

Sigma Aldrich - I7632

Packaging
5, 100, 500 g in glass bottle

REFERENCES

• Active methylene compounds undergo CuI-catalyzed phenylation in DMSO: J. Org. Chem., 58, 7606 (1993).
• In the presence of Pd catalysts, couples with a wide range of acrylic species or allylic alcohols in the Heck reaction. For example (2-methyl-2-propen-1-ol), see: Org. Synth. Coll., 7, 361 (1990).
• For an extensive collection of the synthetically-useful reactions of iodoaromatics, see: Synthesis, 923 (1988).