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Ethyl 4-Formyl-1H-Pyrrole-2-Carboxylate
CAS: 7126-57-0 | C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7126-57-0
Molecular Formula:
C8H9NO3
Molecular Mass:
167.16 g/mol
Names and Synonyms:
Ethyl 4-Formyl-1H-Pyrrole-2-Carboxylate
1H-Pyrrole-2-carboxylic acid, 4-formyl-, ethyl ester
Pyrrole-2-carboxylic acid, 4-formyl-, ethyl ester
Ethyl 4-formyl-1H-pyrrole-2-carboxylate
2-Ethoxycarbonyl-4-formylpyrrole
NSC 272668
4-Formylpyrrole-2-carboxylic acid ethyl ester
Ethyl 4-formyl-2-pyrrolecarboxylate
4-Formyl-1H-pyrrole-2-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cc(C=O)c[nH]1
InChI:
InChI=1S/C8H9NO3/c1-2-12-8(11)7-3-6(5-10)4-9-7/h3-5,9H,2H2,1H3
Key Properties
Boiling Point
126-127 °C @ Press: 0.05 Torr
CAS Common Chemistry
Melting Point
106-107 °C @ Solvent: Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.164 g/mol | RDKit | |
| 167.058243148 g/mol | RDKit | |
| Boiling Point | 126-127 °C @ Press: 0.05 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CNC(=C1)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-2-12-8(11)7-3-6(5-10)4-9-7/h3-5,9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WVSAWXIWWNJTAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-107 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | Ethyl 4-formyl-1H-pyrrole-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.160000000000004 Ų | RDKit |
| LogP | 1.0039 | RDKit |
| Molar Refractivity | 42.13670000000001 | RDKit |
