2-iodophenol

• ChemBase ID: 11734
• Molecular Formular: C6H5IO
• Molecular Mass: 220.00777
• Monoisotopic Mass: 219.93851278
• SMILES: c1ccc(c(c1)O)I
• Canonical SMILES: Oc1ccccc1I
• InChI: InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H
• InChIKey: KQDJTBPASNJQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodophenol
• IUPAC Traditional name: 2-iodophenol
• Synonyms: 2-Iodophenol; 1-Hydroxy-2-iodobenzene; 2-Iodophenol 98%; 2-Iodophenol; o-IODOPHENOL; NSC 9245; o-Iodophenol; 2-碘苯酚

Database IDs

• CAS Number: 533-58-4
• EC Number: 208-569-9
• MDL Number: MFCD00013963
• Beilstein Number: 1855300
• Merck Index: 145035
• PubChem SID: 24856973; 160975041
• PubChem CID: 10784

CALCULATED PROPERTIES

• Acid pKa: 8.405583
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5980892
• LogD (pH = 7.4): 2.5580194
• Log P: 2.598625
• Molar Refractivity: 41.4014 cm^3
• Polarizability: 16.159039 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Low Melting Pale Yellow Solid
• Melting Point: 36-38°C; 37-40 °C(lit.); 37-43°C; 39-41°C; 39-41°C
• Boiling Point: 186-187 °C/160 mmHg(lit.); 186-187°C/160mm; 186-187°C/160mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.947; 1.947 g/mL at 25 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT, LIGHT SENSITIVE; Light Sensitive
• RTECS: SL5500000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: IC6H4OH

DETAILS

MP Biomedicals - 05212503

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 281409

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - I717500

2-Iodophenol is a halophenol with antifungal activity. 2-Iodophenol is used as a catalyst in the synthesis of 1,3,5-substituted benzenes. 2-Iodophenol is also used as additive tracers for resist plasma etching.

REFERENCES

• Gershon, H. et al.: Monatsch. CHem., 126, 1161 (1995)
• Cheaib, M. et al.: J. Vac. Sci. Technol B Microelec. Nano. Stuc., 9, 273 (1995)
• Xu, Y.-L. et al.: J. Org. Chem., 76, 8472 (1995)
• Coupling with phenylacetylene in the presence of a Pd complex and CuI gives 2-phenylbenzofuran in good yield: Synlett, 515 (1992); J. Chem. Soc., Perkin 1, 2815 (1997):