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Molecule
2-Furoic Acid
CAS: 88-14-2 · C5H4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 88-14-2
- Molecular Formula
- C5H4O3
- Molecular Mass
- 112.08 g/mol
Identifiers
CAS Registry Number
88-14-2
SMILES
O=C(O)c1ccco1
InChI Key
SMNDYUVBFMFKNZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
Names and Synonyms
- 2-Furoic Acid Systematic Name
- 2-Furancarboxylic acid Synonym
- 2-Furoic acid Synonym
- α-Furancarboxylic acid Synonym
- α-Furoic acid Synonym
- Pyromucic acid Synonym
- 2-Carboxyfuran Synonym
- 2-Furanoic acid Synonym
- NSC 58965 Synonym
- NSC 8842 Synonym
- Furan-2-carboxylic acid 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 | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.483 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Furoic_acid | CAS Common Chemistry |
| Boiling Point | 231 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1OC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=SMNDYUVBFMFKNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133.5 °C | CAS Common Chemistry |
| Name | 2-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
9
8
7
6
5
4
3
2
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.
External Resources
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Quick conversion
MW = 112.08 g/mol; density = 1.480 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4O3.
