methyl 2-hydroxy-4-iodobenzoate

• ChemBase ID: 89205
• Molecular Formular: C8H7IO3
• Molecular Mass: 278.04385
• Monoisotopic Mass: 277.94399208
• SMILES: O=C(c1c(cc(cc1)I)O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1O)I
• InChI: InChI=1S/C8H7IO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,1H3
• InChIKey: WUFUURSWOJROKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-4-iodobenzoate
• IUPAC Traditional name: methyl 2-hydroxy-4-iodobenzoate
• Synonyms: Methyl 4-iodosalicylate; Methyl 2-hydroxy-4-iodobenzoate; Methyl 2-hydroxy-4-iodobenzoate; Methyl 4-iodosalicylate; 4-Iodosalicylic acid methyl ester; 2-羟基-4-碘苯甲酸甲酯; 4-碘水杨酸甲酯

Database IDs

• CAS Number: 18179-39-0
• MDL Number: MFCD06797864
• PubChem SID: 24883894; 162076088
• PubChem CID: 11380407

CALCULATED PROPERTIES

• Acid pKa: 9.074629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2519872
• LogD (pH = 7.4): 3.243086
• Log P: 3.252102
• Molar Refractivity: 53.4267 cm^3
• Polarizability: 20.6957 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C; 68-73°C; 69-73 °C

Safety Information

• Storage Warning: Light Sensitive; Toxic/Light Sensitive/Keep Cold
• 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; 36/37/38
• Safety Statements: 26-37; 45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H7IO3

DETAILS

Sigma Aldrich - 652636

Packaging
5, 25 g in glass bottle