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| CAS No.: | 53562-51-9 |
|---|---|
| Name: | 2-Methyl-3-thiophenecarboxylic acid methyl ester |
| Molecular Structure: | |
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| Formula: | C7H8O2S |
| Molecular Weight: | 156.204 |
| Synonyms: | Methyl 2-methylthiophene-3-carboxylate; |
| Density: | 1.174 g/cm3 |
| Boiling Point: | 202.412 °C at 760 mmHg |
| Flash Point: | 76.216 °C |
| PSA: | 54.54000 |
| LogP: | 1.84310 |
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Specification
The 3-Thiophenecarboxylicacid, 2-methyl-, methyl ester, with CAS registry number 53562-51-9, has the systematic name of methyl 2-methylthiophene-3-carboxylate. Besides this, it is also called 2-Methyl-3-thiophenecarboxylic acid methyl ester. And the chemical formula of this chemical is C7H8O2S. Its molecular weight is 156.204.
Physical properties of 3-Thiophenecarboxylicacid, 2-methyl-, methyl ester: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 33; (6)ACD/BCF (pH 7.4): 33; (7)ACD/KOC (pH 5.5): 424; (8)ACD/KOC (pH 7.4): 424; (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: 1.532; (14)Molar Refractivity: 41.235 cm3; (15)Molar Volume: 133.081 cm3; (16)Polarizability: 16.347×10-24cm3; (17)Surface Tension: 39.168 dyne/cm; (18)Density: 1.174 g/cm3; (19)Flash Point: 76.216 °C; (20)Enthalpy of Vaporization: 43.863 kJ/mol; (21)Boiling Point: 202.412 °C at 760 mmHg; (22)Vapour Pressure: 0.293 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1sccc1C(=O)OC
(2)InChI: InChI=1/C7H8O2S/c1-5-6(3-4-10-5)7(8)9-2/h3-4H,1-2H3
(3)InChIKey: CCNDEWOBDKZGAD-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C7H8O2S/c1-5-6(3-4-10-5)7(8)9-2/h3-4H,1-2H3
(5)Std. InChIKey: CCNDEWOBDKZGAD-UHFFFAOYSA-N