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Methyl 2-iodobenzoate
1. Basic Information
Name: Methyl 2-iodobenzoate
Alias: Methyl o-iodobenzoate, 2-Iodobenzoic acid methyl ester
CAS No.: 610-97-9
Molecular Formula: C8H7IO2
Molecular Weight: 262.04
Category: Aromatic iodine-containing synthetic intermediate, cross-coupling reaction substrate, fine chemical building block
2. Physical and Chemical Properties
Physical Properties
- Appearance: Colorless to pale yellow transparent oily liquid
- Odor: Faint mild aromatic ester odor
- Solubility: Miscible with dichloromethane, toluene, xylene, ethanol, acetone, THF; insoluble in water
- Melting Point: ?35 ℃
- Boiling Point: 244–246 ℃
- Density (20℃): 1.73–1.75 g/cm3
- Refractive Index nD20: 1.598–1.602
- Flash Point: 110 ℃
- Hygroscopy: Non-hygroscopic
- Aqueous property: Neutral oily liquid, stable under neutral and weak acidic aqueous conditions, slow hydrolysis under strong acid/alkali heating
Chemical Properties
- Molecular structure: Ortho-iodine substituted methyl benzoate, contains reactive aryl iodide and methyl ester functional groups
- Cross-coupling reactivity: Aryl iodine has high activity for Suzuki, Buchwald, Heck, Sonogashira coupling to construct complex aromatic drug and material skeletons
- Ester hydrolysis: Methyl ester group hydrolyzes under acid or alkali heating to generate 2-iodobenzoic acid
- Iodine reduction: Aryl iodine can be reduced to remove iodine atom under reducing agent conditions
- Thermal stability: Stable below 200 ℃; long-time high temperature heating may cause partial deiodination and discoloration
- Photostability: Light-sensitive, UV irradiation accelerates iodine free radical release, liquid turns deep yellow-brown
- Compatibility: Compatible with anhydrous polar/non-polar organic solvents; incompatible with strong reducing agents, concentrated strong alkali, strong oxidants
3. Main Application Fields
1. Pharmaceutical Synthetic Intermediate (Core Application)
Key iodoaromatic building block for anti-tumor, anti-inflammatory, kinase inhibitor and heterocyclic therapeutic APIs
2. Organic Optoelectronic Material Raw Material
Precursor for synthesis of conjugated fluorescent dyes, OLED hole transport materials and organic semiconductor monomers
3. Laboratory Synthetic Chemistry Reagent
Standard substrate for aromatic cross-coupling reaction methodological research
4. Fine Fragrance Intermediate
Raw material for synthesizing iodine-containing aromatic ester flavor derivatives
4. Quality Specification Table
| Test Item | Standard Specification |
| CAS Number | 610-97-9 |
| Molecular Formula | C8H7IO2 |
| Appearance | Colorless to light yellow clear liquid without sediment |
| GC Purity | Synthetic Intermediate Grade ≥98.0% |
| Water Content (KF) | ≤0.10% |
| Chroma (APHA) | ≤150 |
| Free Acid (2-Iodobenzoic acid) | ≤0.10% |
| Heavy Metals (Pb) | ≤10 ppm |
| Packaging | 100ml/1L amber fluorinated glass bottle, 25kg PE plastic drum, 200kg iron drum |
| Storage Condition | Hermetically sealed cool dry warehouse below 25 ℃, full light shielding, isolate strong reducing agents and alkaline substances |
| Transportation Requirement | Light-sensitive iodoaromatic liquid, light-proof sealed packaging, avoid violent collision |
| Shelf Life | 24 months under nitrogen sealed storage |
Safety Warning
Low-toxic irritant iodine-containing aromatic liquid. Vapor irritates eyes, respiratory tract and skin; long-term skin contact causes mild allergic itching. All operations must be carried out in ventilated fume hood with nitrile chemical-resistant gloves and splash-proof goggles. Avoid mixing with strong reducing agents to trigger exothermic deiodination reaction and iodine vapor release. Waste liquid diluted with inert solvent before neutralization treatment; residual liquid classified as iodine-containing aromatic fine chemical hazardous waste disposed by licensed professional institutions.
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