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Mucobromic Acid
CAS: 488-11-9 | C4H2Br2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
488-11-9
Molecular Formula:
C4H2Br2O3
Molecular Mass:
257.86 g/mol
Names and Synonyms:
Mucobromic Acid
2-Butenoic acid, 2,3-dibromo-4-oxo-, (2Z)-
Malealdehydic acid, dibromo-
Mucobromic acid
2-Butenoic acid, 2,3-dibromo-4-oxo-, (Z)-
(2Z)-2,3-Dibromo-4-oxo-2-butenoic acid
Bromomucic acid
(Z)-2,3-Dibromo-4-oxobut-2-enoic acid
Identifiers:
SMILES:
O=C/C(Br)=C(/Br)C(=O)O
InChI:
InChI=1S/C4H2Br2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)/b3-2-
Key Properties
Melting Point
123-124 °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 | 257.86 g/mol | CAS Common Chemistry |
| 257.86499999999995 g/mol | RDKit | |
| 255.837068124 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mucobromic_acid | CAS Common Chemistry |
| Canonical SMILES | O=CC(Br)=C(Br)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H2Br2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)/b3-2- | CAS Common Chemistry |
| InChI Key | InChIKey=NCNYEGJDGNOYJX-IHWYPQMZSA-N | CAS Common Chemistry |
| Melting Point | 123-124 °C | CAS Common Chemistry |
| Name | Mucobromic 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 | 1.2712999999999999 | RDKit |
| Molar Refractivity | 38.5798 | RDKit |
