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Molecule
Benzoic Acid, 4-(5-Formyl-2-Furanyl)-, Ethyl Ester
CAS: 19247-87-1 · C14H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19247-87-1
- Molecular Formula
- C14H12O4
- Molecular Mass
- 244.25 g/mol
Identifiers
CAS Registry Number
19247-87-1
SMILES
CCOC(=O)c1ccc(-c2ccc(C=O)o2)cc1
InChI Key
UWLKFGFYBKJASW-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O4/c1-2-17-14(16)11-5-3-10(4-6-11)13-8-7-12(9-15)18-13/h3-9H,2H2,1H3
Names and Synonyms
- Benzoic Acid, 4-(5-Formyl-2-Furanyl)-, Ethyl Ester Systematic Name
- 4-(5-formyl-2-furanyl)benzoic acid ethyl ester Synonym
- Ethyl 4-(5-formylfuran-2-yl)benzoate Synonym
- 5-(4-Ethoxycarbonylphenyl)furan-2-carboxaldehyde Synonym
- Benzoic acid, 4-(5-formyl-2-furanyl)-, ethyl ester Synonym
- Benzoic acid, p-(5-formyl-2-furyl)-, ethyl ester Synonym
- 5-(4-Carbethoxyphenyl)-2-furaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.25 g/mol | CAS Common Chemistry |
| 244.24599999999998 g/mol | RDKit | |
| 244.246 g/mol | RDKit | |
| Canonical SMILES | O=CC=1OC(=CC1)C=2C=CC(=CC2)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O4/c1-2-17-14(16)11-5-3-10(4-6-11)13-8-7-12(9-15)18-13/h3-9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UWLKFGFYBKJASW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113-115 °C | CAS Common Chemistry |
| Name | Benzoic acid, 4-(5-formyl-2-furanyl)-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.510000000000005 Ų | RDKit |
| 56.51 Ų | RDKit | |
| 52.6 Ų | chempirical lib | |
| LogP | 2.9358000000000013 | RDKit |
| 2.9358 | RDKit | |
| Molar Refractivity | 65.48800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 244.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
External Resources
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MW = 244.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O4.
