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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
Names and Synonyms:
3-Furancarboxylic Acid
3-Furancarboxylic acid
3-Furoic acid
3-Carboxyfuran
3-Furanoic acid
NSC 349941
Identifiers:
SMILES:
O=C(O)c1ccoc1
InChI:
InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
Key Properties
Boiling Point
290 °C
CAS Common Chemistry
Melting Point
122.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 112.08 g/mol | CAS Common Chemistry |
| 112.08399999999997 g/mol | RDKit | |
| 112.016043988 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 | RDKit |
