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| CAS No.: | 22913-24-2 |
|---|---|
| Name: | METHYL BENZO[B]THIOPHENE-2-CARBOXYLATE |
| Article Data: | 34 |
| Molecular Structure: | |
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|
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| Formula: | C10H8O2S |
| Molecular Weight: | 192.238 |
| Synonyms: | Methyl 2-benzothiophenecarboxylate;Methyl benzo[b]thiophene-2-carboxylate; |
| EINECS: | -0 |
| Density: | 1.274 g/cm3 |
| Melting Point: | 70-74 °C |
| Boiling Point: | 304.586 °C at 760 mmHg |
| Flash Point: | 138.009 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| PSA: | 54.54000 |
| LogP: | 2.68790 |
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Specification
The Methyl benzo[b]thiophene-2-carboxylate is an organic compound with the formula C10H8O2S. The IUPAC name of this chemical is methyl 1-benzothiophene-2-carboxylate. With the CAS registry number 22913-24-2, it is also named as Benzo[b]thiophene-2-carboxylic acid methyl ester. 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: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.854; (4)ACD/LogD (pH 7.4): 2.854; (5)ACD/BCF (pH 5.5): 86.886; (6)ACD/BCF (pH 7.4): 86.886; (7)ACD/KOC (pH 5.5): 850.178; (8)ACD/KOC (pH 7.4): 850.178; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.638; (13)Molar Refractivity: 54.253 cm3; (14)Molar Volume: 150.922 cm3; (15)Polarizability: 21.508×10-24 cm3; (16)Surface Tension: 48.909 dyne/cm; (17)Enthalpy of Vaporization: 54.496 kJ/mol; (18)Vapour Pressure: 0.001 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 192.0245; (21)MonoIsotopic Mass: 192.0245; (22)Topological Polar Surface Area: 54.5; (23)Heavy Atom Count: 13; (24)Complexity: 205.
Preparation of Methyl benzo[b]thiophene-2-carboxylate: It can be obtained by 2-chloro-benzo[b]thiophene and carbon monoxide. This reaction needs reagent t-AmOH, NaH, MeOH, catalytic agent Co(OAc)2 and solvent tetrahydrofuran at temperature of 40 °C and pressure of 760. The reaction time is 905 hours. The yield is 48%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
1. SMILES:COC(=O)c1cc2ccccc2s1
2. InChI:InChI=1/C10H8O2S/c1-12-10(11)9-6-7-4-2-3-5-8(7)13-9/h2-6H,1H3
3. InChIKey:KRRAZMUPVIGDCU-UHFFFAOYAR