Name: METHYL 3-THIOPHENECARBOXYLATE 97
SKU: 22913-26-4

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Basic Information

Molecular Structure:
CAS No.:	22913-26-4
Name:	METHYL 3-THIOPHENECARBOXYLATE 97
Article Data:	2

Formula:	C₆H₆O₂S
Molecular Weight:	142.178
Synonyms:	3-(Methoxycarbonyl)thiophene;Methyl 3-thiophenecarboxylate;
Density:	1.217 g/cm³
Boiling Point:	192.5 °C at 760 mmHg
Flash Point:	70.2 °C
Appearance:	light yellow liquid
Hazard Symbols:	Xi
Risk Codes:	36/37/38-43
Safety:	26-36/37
PSA:	54.54000
LogP:	1.53470

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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