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| CAS No.: | 2199-52-2 |
|---|---|
| Name: | Ethyl2,5-dimethylpyrrole-3-carboxylate |
| Molecular Structure: | |
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| Formula: | C9H13NO2 |
| Molecular Weight: | 167.208 |
| Synonyms: | Ethyl 2, 5-dimethyl-1H-pyrrole-3-carboxylate;2, 5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester; |
| Density: | 1.08 g/cm3 |
| Melting Point: | 118-119℃ |
| Boiling Point: | 307 °C at 760 mmHg |
| Flash Point: | 139.5 °C |
| PSA: | 42.09000 |
| LogP: | 1.80820 |
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Specification
The 1H-Pyrrole-3-carboxylicacid, 2, 5-dimethyl-, ethyl ester, with the CAS registry number of 2199-52-2, is also known as 2, 5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester. This chemical's molecular formula is C9H13NO2 and molecular weight is 167.205. What's more, its systematic name is Ethyl 2, 5-dimethyl-1H-pyrrole-3-carboxylate.
Physical properties about 1H-Pyrrole-3-carboxylicacid, 2, 5-dimethyl-, ethyl ester are: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.6; (4)ACD/LogD (pH 7.4): 2.6; (5)ACD/BCF (pH 5.5): 55.64; (6)ACD/BCF (pH 7.4): 55.64; (7)ACD/KOC (pH 5.5): 617.94; (8)ACD/KOC (pH 7.4): 617.94; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 46.74 cm3; (15)Molar Volume: 154.7 cm3; (16)Polarizability: 18.52×10-24 cm3; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.08 g/cm3; (19)Flash Point: 139.5 °C; (20)Enthalpy of Vaporization: 54.76 kJ/mol; (21)Boiling Point: 307 °C at 760 mmHg; (22)Vapour Pressure: 0.000745 mmHg at 25 °C.
You can still convert the following data into molecular structure:
(1) SMILES: O=C(OCC)c1c(nc(c1)C)C
(2) InChI: InChI=1/C9H13NO2/c1-4-12-9(11)8-5-6(2)10-7(8)3/h5,10H,4H2,1-3H3
(3) InChIKey: NOCOMGOGAJYTPH-UHFFFAOYAS