-
Name
METHYL 3-(ACETYLAMINO)-2-THIOPHENECARBOXYLATE
- EINECS
- CAS No. 22288-79-5
- Article Data13
- CAS DataBase
- Density 1.329g/cm3
- Solubility
- 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
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- 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;
- PSA 83.64000
- LogP 1.56610
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
Related Products
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- 2-Thiophenecarboxylicacid, 3-amino-4-cyano-5-(methylthio)-, ethyl ester
- 2-Thiophenecarboxylicacid, 3-amino-4-cyano-5-(methylthio)-, methyl ester
- 2-Thiophenecarboxylicacid, 3-amino-5-(1,1-dimethylethyl)-, methyl ester
- 2-Thiophenecarboxylicacid, 3-amino-5-(4-chlorophenyl)-, ethyl ester
- 2-Thiophenecarboxylicacid, 3-amino-5-(4-fluorophenyl)-, methyl ester
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