2,4,6-triiodophenol

• ChemBase ID: 89211
• Molecular Formular: C6H3I3O
• Molecular Mass: 471.80083
• Monoisotopic Mass: 471.73180872
• SMILES: Ic1c(c(cc(c1)I)I)O
• Canonical SMILES: Ic1cc(I)c(c(c1)I)O
• InChI: InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
• InChIKey: VAPDZNUFNKUROY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-triiodophenol
• IUPAC Traditional name: 2,4,6-triiodophenol
• Synonyms: 2,4,6-Triiodophenol; 2,4,6-Triiodophenol; 2,4,6-三碘苯酚

Database IDs

• CAS Number: 609-23-4
• EC Number: 210-186-7
• MDL Number: MFCD00002179
• Beilstein Number: 2046861
• PubChem SID: 24848345; 162076094
• PubChem CID: 11862

CALCULATED PROPERTIES

• Acid pKa: 6.84858
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4376245
• LogD (pH = 7.4): 3.8093052
• Log P: 4.456514
• Molar Refractivity: 68.1264 cm^3
• Polarizability: 27.313324 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155°C; 156-160°C; 157 - 159°C; 157-159 °C(lit.)
• Hydrophobicity(logP): 4.581

Safety Information

• Storage Warning: Light Sensitive
• RTECS: SN2800000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21-36/37/38; 22-36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H312-H315-H319-H332-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: 95%; 97%; 98%
• Linear Formula: I3C6H2OH

DETAILS

MP Biomedicals - 05219346

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 137723

Packaging
5, 25 g in glass bottle