2-hydroxy-4-iodobenzoic acid

• ChemBase ID: 52022
• Molecular Formular: C7H5IO3
• Molecular Mass: 264.01727
• Monoisotopic Mass: 263.92834202
• SMILES: C(=O)(c1c(cc(cc1)I)O)O
• Canonical SMILES: Ic1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)
• InChIKey: UQOZVZTUJNRMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-iodobenzoic acid
• IUPAC Traditional name: 2-hydroxy-4-iodobenzoic acid
• Synonyms: 2-Hydroxy-4-iodobenzoic acid; 4-Iodosalicylic acid; 2-Hydroxy-4-iodobenzoic acid; 4-碘水杨酸; 2-羟基-4-碘苯甲酸

Database IDs

• CAS Number: 16870-28-3
• MDL Number: MFCD00061127
• PubChem SID: 162056785
• PubChem CID: 72874

CALCULATED PROPERTIES

• Acid pKa: 2.7545638
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2261043
• LogD (pH = 7.4): -0.5912299
• Log P: 2.9062078
• Molar Refractivity: 48.6576 cm^3
• Polarizability: 18.69165 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-234 °C; 230°C (dec)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-41
• Safety Statements: 26-39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5IO3

DETAILS

Sigma Aldrich - 716405

Packaging
5 g in glass bottle