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Molecule
3-Furancarboxylic Acid
CAS: 488-93-7 · C5H4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 488-93-7
- Molecular Formula
- C5H4O3
- Molecular Mass
- 112.08 g/mol
Identifiers
CAS Registry Number
488-93-7
SMILES
O=C(O)c1ccoc1
InChI Key
IHCCAYCGZOLTEU-UHFFFAOYSA-N
InChI
InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
Names and Synonyms
- 3-Furancarboxylic Acid Synonym
- 3-Furancarboxylic acid Synonym
- 3-Furoic acid Synonym
- 3-Carboxyfuran Synonym
- 3-Furanoic acid Synonym
- NSC 349941 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.08 g/mol | CAS Common Chemistry |
| 112.08399999999997 g/mol | RDKit | |
| 112.084 g/mol | RDKit | |
| Boiling Point | 290 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=COC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=IHCCAYCGZOLTEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122.5 °C | CAS Common Chemistry |
| Name | 3-Furancarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| LogP | 0.9778 | RDKit |
| Molar Refractivity | 25.667299999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 112.016043988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 112.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4O3.
