2-hydroxy-5-iodobenzoic acid

• ChemBase ID: 150027
• Molecular Formular: C7H5IO3
• Molecular Mass: 264.01727
• Monoisotopic Mass: 263.92834202
• SMILES: c1cc(c(cc1I)C(=O)O)O
• Canonical SMILES: Ic1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: SWDNKOFGNPGRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-iodobenzoic acid
• IUPAC Traditional name: 2-hydroxy-5-iodobenzoic acid
• Synonyms: 2-Hydroxy-5-iodobenzoic acid; 5-Iodo-2-hydroxybenzoic acid; 2-hydroxy-5-iodobenzoic acid; 5-Iodosalicylic acid; 5-碘水杨酸

Database IDs

• CAS Number: 119-30-2
• EC Number: 204-313-5
• MDL Number: MFCD00002458
• Beilstein Number: 2090443
• PubChem SID: 162244189; 24895920
• PubChem CID: 8388

CALCULATED PROPERTIES

• Acid pKa: 2.642089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13156727
• LogD (pH = 7.4): -0.59833163
• Log P: 2.9062078
• Molar Refractivity: 48.6576 cm^3
• Polarizability: 18.69146 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C; 189-191 °C(lit.); 194-199°C
• Hydrophobicity(logP): 3.443

Safety Information

• Storage Warning: Light Sensitive
• RTECS: VO4200000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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%; null%
• Grade: technical grade
• Linear Formula: IC6H3(OH)CO2H

DETAILS

Sigma Aldrich - I10600

Packaging
25 g in glass bottle