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Oxalic Acid
CAS: 144-62-7 | C2H2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
144-62-7
Molecular Formula:
C2H2O4
Molecular Weight:
90.03399999999999 g/mol
Names and Synonyms:
Oxalic Acid
Common Name
Ethanedioic acid, conjugate acid (1:2)
Synonym
DeerClean
Synonym
Ultraplast Activate S 52
Synonym
NSC 76990
Synonym
NSC 62774
Synonym
NSC 151956
Synonym
NSC 132055
Synonym
Aquisal
Synonym
Aktisal
Synonym
Oxalic acid
Synonym
Ethanedioic acid
Synonym
Identifiers:
SMILES:
O=C(O)C(=O)O
InChI:
InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 90.03399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 89.995308544 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 74.6 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.8443999999999998 | RDKit |
| molecular_mass | 90.03 g/mol | Legacy Database |
| density | 1.90 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Oxalic_acid None | Legacy Database |
| cas-boiling-point | 200 °C @ Press: 0.1 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C(=O)O None | Legacy Database |
| cas-density | 1.9 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=MUBZPKHOEPUJKR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 189.5 °C (decomp) None | Legacy Database |
| cas-name | Oxalic acid None | Legacy Database |
| wikipedia-name | Oxalic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 15.2716 | RDKit |