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| CAS No.: | 24673-56-1 |
|---|---|
| Name: | 3-Methylbenzofuran-2-carboxylic acid |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C10H8O3 |
| Molecular Weight: | 176.172 |
| Synonyms: | 3-Methyl-2,3-benzofuran-2-carboxylic acid;3-Methylbenzo[b]furan-2-carboxylic acid;3-Methylbenzofuran-2-carboxylic acid;3-Methyl-1-benzofuran-2-carboxylicacid; |
| Density: | 1.303 g/cm3 |
| Melting Point: | 194-197 °C(lit.) |
| Boiling Point: | 328.7 °C at 760 mmHg |
| Flash Point: | 152.6 °C |
| Appearance: | beige powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | R36/37/38 |
| Safety: | 24/25 |
| PSA: | 50.44000 |
| LogP: | 2.43940 |
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Specification
The IUPAC name of 3-Methylbenzofuran-2-carboxylic acid is 3-methyl-1-benzofuran-2-carboxylic acid. With the CAS registry number 24673-56-1, it is also named as 2-Benzofurancarboxylic acid, 3-methyl-. The product's categories are API Intermediates; Benzofurans; Building Blocks; Heterocyclic Building Blocks. It is beige powder which should be kept away from oxidate and deoxidizer. When using it, people must avoid contact with skin and eyes. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.35; (4)ACD/LogD (pH 7.4): -0.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.62; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.631; (13)Molar Refractivity: 48.15 cm3; (14)Molar Volume: 135.1 cm3; (15)Polarizability: 19.08×10-24 cm3; (16)Surface Tension: 53.1 dyne/cm; (17)Enthalpy of Vaporization: 60.28 kJ/mol; (18)Vapour Pressure: 7.53E-05 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 176.047344; (21)MonoIsotopic Mass: 176.047344; (22)Topological Polar Surface Area: 50.4; (23)Heavy Atom Count: 13; (24)Complexity: 214.
Preparation of 3-Methylbenzofuran-2-carboxylic acid: It can be obtained by 3-methyl-benzofuran-2-carboxylic acid ethyl ester. This reaction needs reagent KOH and solvent methanol at ambient temperature. The reaction time is 24 hours. The yield is 97%.
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Uses of 3-Methylbenzofuran-2-carboxylic acid: It can react with diazomethane to get 3-methyl-benzofuran-2-carboxylic acid methyl ester. This reaction needs solvent diethyl ether at ambient temperature. The reaction time is 20 min. The yield is 93%.
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People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c2oc1ccccc1c2C
2. InChI:InChI=1/C10H8O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)
3. InChIKey:YMZTUCZCQMQFMK-UHFFFAOYAH