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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 Mass:
112.08 g/mol
Names and Synonyms:
2-Furoic Acid
2-Furancarboxylic acid
2-Furoic acid
α-Furancarboxylic acid
α-Furoic acid
Pyromucic acid
2-Carboxyfuran
2-Furanoic acid
NSC 58965
NSC 8842
Furan-2-carboxylic 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)
Key Properties
Boiling Point
231 °C
CAS Common Chemistry
Melting Point
133.5 °C
CAS Common Chemistry
Density
1.48 g/cm³
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 | |
| 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 |
| 2-Furoic 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 |
