3-hydroxy-4-iodobenzoic acid

• ChemBase ID: 69510
• Molecular Formular: C7H5IO3
• Molecular Mass: 264.01727
• Monoisotopic Mass: 263.92834202
• SMILES: C(=O)(c1cc(c(cc1)I)O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)O)I
• InChI: InChI=1S/C7H5IO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)
• InChIKey: UABBBWVTEWIIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-iodobenzoic acid
• IUPAC Traditional name: 3-hydroxy-4-iodobenzoic acid
• Synonyms: 3-Hydroxy-4-iodobenzoic acid; 3-Hydroxy-4-iodobenzoic acid; 3-羟基-4-碘苯甲酸

Database IDs

• CAS Number: 58123-77-6
• MDL Number: MFCD02068386
• PubChem SID: 162035236; 24884675
• PubChem CID: 736854

CALCULATED PROPERTIES

• Acid pKa: 3.8137674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5668311
• LogD (pH = 7.4): -1.0378052
• Log P: 2.256208
• Molar Refractivity: 48.6576 cm^3
• Polarizability: 18.699614 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-229 °C; 225-229°C

Safety Information

• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41; 36/37/38
• Safety Statements: 26-36/39-45; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: HOC6H3(I)CO2H

DETAILS

Sigma Aldrich - 664057

Packaging
1 g in glass bottle
250 mg in glass bottle