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Molecule
Bromopyruvic Acid
CAS: 1113-59-3 · C3H3BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1113-59-3
- Molecular Formula
- C3H3BrO3
- Molecular Mass
- 166.96 g/mol
Identifiers
CAS Registry Number
1113-59-3
SMILES
O=C(O)C(=O)CBr
InChI Key
PRRZDZJYSJLDBS-UHFFFAOYSA-N
InChI
InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
Names and Synonyms
- Bromopyruvic Acid Synonym
- Propanoic acid, 3-bromo-2-oxo- Synonym
- Pyruvic acid, bromo- Synonym
- 3-Bromo-2-oxopropanoic acid Synonym
- Bromopyruvic acid Synonym
- β-Bromopyruvic acid Synonym
- 3-Bromopyruvic acid Synonym
- 3-Bromopyruvate Synonym
- NSC 11731 Synonym
- NSC 62343 Synonym
- 3-Bromo-2-oxo-propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.96 g/mol | CAS Common Chemistry |
| 166.958 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromopyruvic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=O)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=PRRZDZJYSJLDBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59 °C | CAS Common Chemistry |
| Name | Bromopyruvic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 0.034999999999999976 | RDKit |
| 0.035 | RDKit | |
| Molar Refractivity | 26.436799999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 165.926556056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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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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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 = 166.96 g/mol. Edit any field — others recompute live.
