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Cas Database |
| Name |
2-Thiophenecarboxylicacid, 3-(acetylamino)-, methyl ester |
EINECS | N/A |
| CAS No. | 22288-79-5 | Density | 1.329g/cm3 |
| PSA | 83.64000 | LogP | 1.56610 |
| Solubility | N/A | Melting Point |
94-95°C |
| Formula | C8H9NO3S | Boiling Point | 399.9 °C at 760 mmHg |
| Molecular Weight | 199.23 | Flash Point | 195.6 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2-Thiophenecarboxylicacid, 3-acetamido-, methyl ester (8CI);3-N-Acetylamino-2-methoxycarbonylthiophene;Methyl 3-acetamido-2-thenoate;Methyl 3-acetamido-2-thiophenecarboxylate;Methyl 3-acetylaminothiophene-2-carboxylate;[3-Acetylamino]thiophen-2-carboxylic acid methyl ester; |
Article Data | 13 |
2-Thiophenecarboxylicacid, 3-(acetylamino)-, methyl ester Specification
The 2-Thiophenecarboxylicacid, 3-(acetylamino)-, methyl ester, with CAS registry number 22288-79-5, has the systematic name of methyl 3-(acetylamino)thiophene-2-carboxylate. Besides this, it is also called Methyl 3-(acetylamino)-2-thiophenecarboxylate. And the chemical formula of this chemical is C8H9NO3S.
Physical properties of 2-Thiophenecarboxylicacid, 3-(acetylamino)-, methyl ester: (1)ACD/LogP: 1.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.25; (4)ACD/LogD (pH 7.4): 1.25; (5)ACD/BCF (pH 5.5): 5.27; (6)ACD/BCF (pH 7.4): 5.27; (7)ACD/KOC (pH 5.5): 114.43; (8)ACD/KOC (pH 7.4): 114.43; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 74.85 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 50.68 cm3; (15)Molar Volume: 149.8 cm3; (16)Polarizability: 20.09×10-24cm3; (17)Surface Tension: 50.2 dyne/cm; (18)Density: 1.329 g/cm3; (19)Flash Point: 195.6 °C; (20)Enthalpy of Vaporization: 65.06 kJ/mol; (21)Boiling Point: 399.9 °C at 760 mmHg; (22)Vapour Pressure: 1.33E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1c(scc1)C(=O)OC)C
(2)InChI: InChI=1/C8H9NO3S/c1-5(10)9-6-3-4-13-7(6)8(11)12-2/h3-4H,1-2H3,(H,9,10)
(3)InChIKey: VVGYLIJOPUUXJN-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H9NO3S/c1-5(10)9-6-3-4-13-7(6)8(11)12-2/h3-4H,1-2H3,(H,9,10)
(5)Std. InChIKey: VVGYLIJOPUUXJN-UHFFFAOYSA-N
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