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Molecule
Mucochloric Acid
CAS: 87-56-9 · C4H2Cl2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-56-9
- Molecular Formula
- C4H2Cl2O3
- Molecular Mass
- 168.96 g/mol
Identifiers
CAS Registry Number
87-56-9
SMILES
O=C/C(Cl)=C(/Cl)C(=O)O
InChI Key
LUMLZKVIXLWTCI-IHWYPQMZSA-N
InChI
InChI=1S/C4H2Cl2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)/b3-2-
Names and Synonyms
- Mucochloric Acid Common Name
- 2-Butenoic acid, 2,3-dichloro-4-oxo-, (2Z)- Synonym
- Mucochloric acid Synonym
- Malealdehydic acid, dichloro- Synonym
- 2-Butenoic acid, 2,3-dichloro-4-oxo-, (Z)- Synonym
- (2Z)-2,3-Dichloro-4-oxo-2-butenoic acid Synonym
- α,β-Dichloro-β-formylacrylic acid Synonym
- Dichloromalealdehydic acid Synonym
- 2,3-Dichloromaleic aldehyde acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.96 g/mol | CAS Common Chemistry |
| 168.963 g/mol | RDKit | |
| 168.957 g/mol | chempirical lib | |
| 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 |
| 54.37 Ų | RDKit | |
| LogP | 0.9590999999999998 | RDKit |
| 0.9591 | RDKit | |
| Molar Refractivity | 32.431799999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.938099284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 168.96 g/mol. Edit any field — others recompute live.
