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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 Mass:
114.06 g/mol
Names and Synonyms:
Squaric Acid
3-Cyclobutene-1,2-dione, 3,4-dihydroxy-
Cyclobutenedione, dihydroxy-
3,4-Dihydroxy-3-cyclobutene-1,2-dione
Quadratic acid
Squaric acid
1,2-Diketo-3,4-dihydroxycyclobutene
1,2-Dihydroxycyclobutene-3,4-dione
3,4-Dihydroxycyclobutene-1,2-dione
1,2-Dihydroxy-1-cyclobutene-3,4-dione
NSC 125692
NSC 624671
3,4-Dioxocyclobut-1-ene-1,2-diol
Identifiers:
SMILES:
O=c1c(O)c(O)c1=O
InChI:
InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H
Key Properties
Melting Point
300 °C (decomp)
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 | 114.06 g/mol | CAS Common Chemistry |
| 114.05599999999998 g/mol | RDKit | |
| 113.99530854400001 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 |
| Molar Refractivity | 24.6836 | RDKit |
