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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 Weight:
112.08399999999997 g/mol
Names and Synonyms:
2-Furoic Acid
Furan-2-carboxylic acid
NSC 8842
NSC 58965
2-Furanoic acid
2-Carboxyfuran
Pyromucic acid
α-Furoic acid
α-Furancarboxylic acid
2-Furoic acid
2-Furancarboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccco1
InChI:
InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.08399999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.016043988 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 50.44 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9778 | RDKit |
| molecular_mass | 112.08 g/mol | Legacy Database |
| density | 1.48 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Furoic_acid None | Legacy Database |
| cas-boiling-point | 231 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C=1OC=CC1 None | Legacy Database |
| cas-density | 1.483 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=SMNDYUVBFMFKNZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 133.5 °C None | Legacy Database |
| cas-name | 2-Furancarboxylic acid None | Legacy Database |
| wikipedia-name | 2-Furoic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.667299999999994 | RDKit |
