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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 Weight:
114.05599999999998 g/mol
Names and Synonyms:
Squaric Acid
3,4-Dioxocyclobut-1-ene-1,2-diol
NSC 624671
NSC 125692
1,2-Dihydroxy-1-cyclobutene-3,4-dione
3,4-Dihydroxycyclobutene-1,2-dione
1,2-Dihydroxycyclobutene-3,4-dione
1,2-Diketo-3,4-dihydroxycyclobutene
Squaric acid
Quadratic acid
3,4-Dihydroxy-3-cyclobutene-1,2-dione
Cyclobutenedione, dihydroxy-
3-Cyclobutene-1,2-dione, 3,4-dihydroxy-
Identifiers:
SMILES:
O=c1c(O)c(O)c1=O
InChI:
InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-inchi | InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H None | Legacy Database |
| cas-inchi-key | InChIKey=PWEBUXCTKOWPCW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 300 °C (decomp) None | Legacy Database |
| cas-name | Squaric acid None | Legacy Database |
| wikipedia-name | Squaric acid None | Legacy Database |
| LogP | -1.3062000000000002 | RDKit |
| molecular_mass | 114.06 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Squaric_acid None | Legacy Database |
| cas-canonical-smile | O=C1C(=O)C(O)=C1O None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.05599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.99530854400001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 74.6 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.6836 | RDKit |
