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Molecule
Squaric Acid
CAS: 2892-51-5 · C4H2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2892-51-5
- Molecular Formula
- C4H2O4
- Molecular Mass
- 114.06 g/mol
Identifiers
CAS Registry Number
2892-51-5
SMILES
O=c1c(O)c(O)c1=O
InChI Key
PWEBUXCTKOWPCW-UHFFFAOYSA-N
InChI
InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H
Names and Synonyms
- Squaric Acid Common Name
- 3-Cyclobutene-1,2-dione, 3,4-dihydroxy- Synonym
- Cyclobutenedione, dihydroxy- Synonym
- 3,4-Dihydroxy-3-cyclobutene-1,2-dione Synonym
- Quadratic acid Synonym
- Squaric acid Synonym
- 1,2-Diketo-3,4-dihydroxycyclobutene Synonym
- 1,2-Dihydroxycyclobutene-3,4-dione Synonym
- 3,4-Dihydroxycyclobutene-1,2-dione Synonym
- 1,2-Dihydroxy-1-cyclobutene-3,4-dione Synonym
- NSC 125692 Synonym
- NSC 624671 Synonym
- 3,4-Dioxocyclobut-1-ene-1,2-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.06 g/mol | CAS Common Chemistry |
| 114.05599999999998 g/mol | RDKit | |
| 114.056 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Squaric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=O)C(O)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H | CAS Common Chemistry |
| InChI Key | InChIKey=PWEBUXCTKOWPCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 300 °C (decomp) | CAS Common Chemistry |
| Name | Squaric acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | -1.3062000000000002 | RDKit |
| -1.3062 | RDKit | |
| Molar Refractivity | 24.6836 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 113.99530854400001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 114.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H2O4.
