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Bromopyruvic Acid
CAS: 1113-59-3 | C3H3BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1113-59-3
Molecular Formula:
C3H3BrO3
Molecular Mass:
166.96 g/mol
Names and Synonyms:
Bromopyruvic Acid
Propanoic acid, 3-bromo-2-oxo-
Pyruvic acid, bromo-
3-Bromo-2-oxopropanoic acid
Bromopyruvic acid
β-Bromopyruvic acid
3-Bromopyruvic acid
3-Bromopyruvate
NSC 11731
NSC 62343
3-Bromo-2-oxo-propionic acid
Identifiers:
SMILES:
O=C(O)C(=O)CBr
InChI:
InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
Key Properties
Melting Point
59 °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 | 166.96 g/mol | CAS Common Chemistry |
| 166.958 g/mol | RDKit | |
| 165.926556056 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 |
| Molar Refractivity | 26.436799999999998 | RDKit |
