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Molecule
2,5-Furandicarboxylic Acid
CAS: 3238-40-2 · C6H4O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3238-40-2
- Molecular Formula
- C6H4O5
- Molecular Mass
- 156.09 g/mol
Identifiers
CAS Registry Number
3238-40-2
SMILES
O=C(O)c1ccc(C(=O)O)o1
InChI Key
CHTHALBTIRVDBM-UHFFFAOYSA-N
InChI
InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
Names and Synonyms
- 2,5-Furandicarboxylic Acid Systematic Name
- 2,5-Furandicarboxylic acid Synonym
- Furane-α,α′-dicarboxylic acid Synonym
- Dehydromucic acid Synonym
- NSC 40740 Synonym
- FDCA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.09 g/mol | CAS Common Chemistry |
| 156.093 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,5-Furandicarboxylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1OC(=CC1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=CHTHALBTIRVDBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 342 °C | CAS Common Chemistry |
| Name | 2,5-Furandicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.74 Ų | RDKit |
| 83.83 Ų | chempirical lib | |
| LogP | 0.6759999999999999 | RDKit |
| 0.676 | RDKit | |
| Molar Refractivity | 32.62659999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 156.005873228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 156.09 g/mol. Edit any field — others recompute live.
