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Molecule
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
Identifiers
CAS Registry Number
488-11-9
SMILES
O=C/C(Br)=C(/Br)C(=O)O
InChI Key
NCNYEGJDGNOYJX-IHWYPQMZSA-N
InChI
InChI=1S/C4H2Br2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)/b3-2-
Names and Synonyms
- Mucobromic Acid Synonym
- 2-Butenoic acid, 2,3-dibromo-4-oxo-, (2Z)- Synonym
- Malealdehydic acid, dibromo- Synonym
- Mucobromic acid Synonym
- 2-Butenoic acid, 2,3-dibromo-4-oxo-, (Z)- Synonym
- (2Z)-2,3-Dibromo-4-oxo-2-butenoic acid Synonym
- Bromomucic acid Synonym
- (Z)-2,3-Dibromo-4-oxobut-2-enoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.86 g/mol | CAS Common Chemistry |
| 257.86499999999995 g/mol | RDKit | |
| 257.865 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 |
| 54.37 Ų | RDKit | |
| LogP | 1.2712999999999999 | RDKit |
| 1.2713 | RDKit | |
| Molar Refractivity | 38.5798 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 255.837068124 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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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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.
External Resources
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MW = 257.86 g/mol. Edit any field — others recompute live.
