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Benzofuran-6-carboxylic acid
1. Basic Information
Name: Benzofuran-6-carboxylic acid
Alias: 1-Benzofuran-6-carboxylic acid, 6-Benzofurancarboxylic acid
CAS No.: 77095-51-3
Molecular Formula: C9H6O3
Molecular Weight: 162.14
Category: Benzofuran fused aromatic carboxylic acid, key pharmaceutical intermediate (Lifitegrast core raw material)
2. Physical and Chemical Properties
Physical Properties
- Appearance: Pale yellow to off-white crystalline powder
- Odor: Odorless
- Solubility: Soluble in ethanol, methanol, acetone, DMSO, hot ethyl acetate; slightly soluble in cold organic solvents; almost insoluble in cold water
- Melting Range: 158–162 °C (partial decomposition above 180 °C)
- Boiling Point: 325.6 ± 15.0 °C (calculated)
- Hygroscopy: Non-hygroscopic under normal ambient humidity
- Aqueous Property: Weakly acidic (pKa≈4.02), low water solubility
Chemical Properties
- Molecular Structure: Benzofuran fused ring with carboxylic acid group at C6 position
- Carboxyl reactivity: Undergoes esterification, amidation, salt formation, acyl chloride preparation; core functional group for drug side chain coupling
- Benzofuran ring characteristics: Conjugated oxygen heterocycle, stable under neutral/mild acidic conditions; susceptible to electrophilic substitution on aromatic ring
- Thermal Stability: Stable below 140 °C; long-term high-temperature heating triggers decarboxylation and oxidative discoloration
- Photostability: Moderately sensitive to UV light; prolonged irradiation produces faint yellow oxidation impurities
- Compatibility: Compatible with polar aprotic solvents; incompatible with strong alkaline reagents, strong oxidants, concentrated mineral acids
3. Main Application Fields
1. Pharmaceutical Synthetic Intermediate (Core Application)
Exclusive key building block for synthesizing Lifitegrast, an FDA-approved drug for dry eye syndrome (keratoconjunctivitis sicca) that inhibits LFA-1/ICAM-1 inflammatory pathway; also used to develop anti-inflammatory, antibacterial, anti-tumor benzofuran small-molecule drug candidates
2. Organic Synthetic Building Block
Precursor for benzofuran-based fluorescent dyes, organic optoelectronic luminescent materials and agrochemical fungicide intermediates
3. HPLC Reference Standard
Chromatographic standard for purity detection of benzofuran carboxylic acid drug intermediates in pharmaceutical production quality control
4. Quality Specification Table
| Test Item | Standard Specification |
| CAS Number | 77095-51-3 |
| Molecular Formula | C9H6O3 |
| Appearance | Uniform pale yellow crystalline powder without dark impurities |
| HPLC Purity | Pharma Grade ≥99.0%; Reference Standard ≥99.5% |
| Water Content (KF) | ≤0.20% |
| Melting Range | 158–162 °C |
| Residue on Ignition | ≤0.10% |
| Single Unknown Impurity | ≤0.10% |
| Heavy Metals (Pb) | ≤10 ppm |
| Packaging | Nitrogen-purged amber vacuum aluminum foil bags / PE-lined fiber drums |
| Storage Condition | Hermetically sealed cool dry warehouse below 25 °C; isolated from light, alkaline substances and oxidants |
| Transportation Requirement | Light-sensitive aromatic carboxylic acid solid, moisture-proof light-proof sealed packaging |
| Shelf Life | 24 months under nitrogen-filled vacuum sealed storage |
Safety Warning
Mild irritant aromatic heterocyclic carboxylic acid powder. Dust irritates eyes, respiratory tract and skin; long-term skin contact may cause dryness and mild allergic irritation for sensitive groups. All operations must be carried out in ventilated fume hoods with dust respirators, chemical-resistant gloves and full-face safety goggles. Avoid mixing with strong alkali to prevent exothermic neutralization reaction. Waste liquid requires organic solvent recovery and neutralization treatment; solid waste belongs to organic hazardous waste and must be disposed by licensed professional hazardous waste treatment facilities.
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