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| CAS No.: | 23806-24-8 |
|---|---|
| Name: | 3-Methyl-2-thiophenecarboxylic acid |
| Molecular Structure: | |
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| Formula: | C6H6O2S |
| Molecular Weight: | 142.178 |
| Synonyms: | 3-Methyl-2-thenoic acid;3-methyl-2-thiophenecarboxylic;3-Methyl-2-Thiophenecarboxylic Acid;3-Methyl-2-thenoic Acid;2-Carboxy-3-methylthiophene;3-methyl-2-carboxy-thiophene;3-Methyl-2-thiophenecarboxylicacid;5-methyl-2-thiophenecarboxylic acid; |
| EINECS: | 245-894-5 |
| Density: | 1.319 g/cm3 |
| Melting Point: | 145-146 °C |
| Boiling Point: | 274.004 °C at 760 mmHg |
| Flash Point: | 119.514 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 65.54000 |
| LogP: | 1.75470 |
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Specification
The IUPAC name of 3-Methyl-2-thiophenecarboxylic acid is 3-methylthiophene-2-carboxylic acid. With the CAS registry number 23806-24-8, it is also named as 3-Methyl-2-thenoic acid. The product's categories are Azoles; Blocks; Carboxes; Acids and Derivatives; Heterocycles; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; pharmacetical; Carboxylic Acids; Thiophenes & Benzothiophenes; Thiophene & Benzothiophene; Organic acids; Heterocyclic Compounds; Carboxylic Acids; Thiophenes & Benzothiophenes; Building Blocks; Heterocyclic Building Blocks; Thiophenes. Besides, it is white to light yellow crystal powder, which should be stored in tightly sealed containers in a cool, dry place. In addition, its molecular formula is C6H6O2S and molecular weight is 142.18.
The other characteristics of this product can be summarized as: (1)EINECS: 245-894-5; (2)ACD/LogP: 2.11; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.306; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.267; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 65.54 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 36.392 cm3; (15)Molar Volume: 107.718 cm3; (16)Polarizability: 14.427×10-24cm3; (17)Surface Tension: 52.684 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 119.514 °C; (20)Melting point: 145-146 °C; (21)Enthalpy of Vaporization: 54.124 kJ/mol; (22)Boiling Point: 274.004 °C at 760 mmHg; (23)Vapour Pressure: 0.003 mmHg at 25 °C.
Preparation of 3-Methyl-2-thiophenecarboxylic acid: this chemical can be prepared by 4,4-dimethyl-2-(3-methyl-thiophen-2-yl)-4,5-dihydro-oxazole.
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This reaction needs t-Bu4N+HSO4-, 3M sodium hypochlorite, water, MeOH and KOH at temperature of 20 °C. The reaction time is 12 hours. The yield is 89 %.
Uses of 3-Methyl-2-thiophenecarboxylic acid: this chemical can be used as drug intermediate. Additionally, it is used to produce (Z)-5-Mercapto-3-methyl-3-pentenoic acid.
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This reaction needs Li, NH3, MeOH. The yield is 92 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CC1=C(SC=C1)C(=O)O
(2)InChI: InChI=1S/C6H6O2S/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)
(3)InChIKey: IFLKEBSJTZGCJG-UHFFFAOYSA-N