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Methyl 3-thiophenecarboxylate

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Name

Methyl 3-thiophenecarboxylate

EINECS N/A
CAS No. 22913-26-4 Density 1.217 g/cm3
PSA 54.54000 LogP 1.53470
Solubility N/A Melting Point N/A
Formula C6H6O2S Boiling Point 192.5 °C at 760 mmHg
Molecular Weight 142.178 Flash Point 70.2 °C
Transport Information N/A Appearance light yellow liquid
Safety 26-36/37 Risk Codes 36/37/38-43
Molecular Structure Molecular Structure of 22913-26-4 (METHYL 3-THIOPHENECARBOXYLATE  97) Hazard Symbols IrritantXi
Synonyms

3-(Methoxycarbonyl)thiophene;Methyl 3-thiophenecarboxylate;

Article Data 2

Methyl 3-thiophenecarboxylate Specification

This chemical is called Methyl 3-thiophenecarboxylate, and it can also be named as 3-thiophenecarboxylic acid, methyl ester. With the molecular formula of C6H6O2S, its molecular weight is 142.18. The CAS registry number of this chemical is 22913-26-4, and its product categories are Building Blocks; Heterocyclic Building Blocks; Thiophenes. This chemical is light yellow liquid, and it should be stored sealed in the cool place.

Other characteristics of the Methyl 3-thiophenecarboxylate can be summarised as followings: (1)ACD/LogP: 1.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.84; (4)ACD/LogD (pH 7.4): 1.84; (5)ACD/BCF (pH 5.5): 14.7; (6)ACD/BCF (pH 7.4): 14.7; (7)ACD/KOC (pH 5.5): 238.35; (8)ACD/KOC (pH 7.4): 238.35; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.54 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 36.41 cm3; (15)Molar Volume: 116.8 cm3; (16)Polarizability: 14.43×10-24cm3; (17)Surface Tension: 40.8 dyne/cm; (18)Density: 1.217 g/cm3; (19)Flash Point: 70.2 °C; (20)Enthalpy of Vaporization: 42.87 kJ/mol; (21)Boiling Point: 192.5 °C at 760 mmHg; (22)Vapour Pressure: 0.487 mmHg at 25°C.

Production method of this chemical: The Methyl 3-thiophenecarboxylate could be obtained by the reactants of 3-bromo-thiophene, methanol, carbon monoxide. This reaction needs the reagents of NaH, t-AmONa, CoCRACO, and the solvent of tetrahydrofuran. The yield is 80 %. In addition, this reaction should be taken for 14 hours, and the other condition is irradiation.

Uses of this chemical: The Methyl 3-thiophenecarboxylate could react with 1-bromo-3-nitro-benzene, and obtain the 2-(3-nitro-phenyl)-thiophene-3-carboxylic acid methyl ester. This reaction needs the reagent of potassium acetate, and the solvent of toluene. The yield is 67 %. In additon, this reaction should be taken at the temperature of 110 °C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin, so you should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(OC)c1ccsc1
2.InChI: InChI=1/C6H6O2S/c1-8-6(7)5-2-3-9-4-5/h2-4H,1H3
3.InChIKey: ZTRAEMILTFNZSM-UHFFFAOYAV

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