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Mucochloric Acid
CAS: 87-56-9 | C4H2Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-56-9
Molecular Formula:
C4H2Cl2O3
Molecular Mass:
168.96 g/mol
Names and Synonyms:
Mucochloric Acid
2-Butenoic acid, 2,3-dichloro-4-oxo-, (2Z)-
Mucochloric acid
Malealdehydic acid, dichloro-
2-Butenoic acid, 2,3-dichloro-4-oxo-, (Z)-
(2Z)-2,3-Dichloro-4-oxo-2-butenoic acid
α,β-Dichloro-β-formylacrylic acid
Dichloromalealdehydic acid
2,3-Dichloromaleic aldehyde acid
Identifiers:
SMILES:
O=C/C(Cl)=C(/Cl)C(=O)O
InChI:
InChI=1S/C4H2Cl2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)/b3-2-
Key Properties
Melting Point
127 °C
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 | 168.96 g/mol | CAS Common Chemistry |
| 168.963 g/mol | RDKit | |
| 167.938099284 g/mol | RDKit | |
| Canonical SMILES | O=CC(Cl)=C(Cl)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H2Cl2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)/b3-2- | CAS Common Chemistry |
| InChI Key | InChIKey=LUMLZKVIXLWTCI-IHWYPQMZSA-N | CAS Common Chemistry |
| Melting Point | 127 °C | CAS Common Chemistry |
| Name | Mucochloric acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 0.9590999999999998 | RDKit |
| Molar Refractivity | 32.431799999999996 | RDKit |
