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Ethyl Bromopyruvate
CAS: 70-23-5 | C5H7BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70-23-5
Molecular Formula:
C5H7BrO3
Molecular Mass:
195.01 g/mol
Names and Synonyms:
Ethyl Bromopyruvate
Propanoic acid, 3-bromo-2-oxo-, ethyl ester
Pyruvic acid, bromo-, ethyl ester
Ethyl bromopyruvate
β-Bromopyruvic acid ethyl ester
Ethyl 3-bromopyruvate
Bromopyruvic acid ethyl ester
Ethyl α-bromopyruvate
3-Bromopyruvic acid ethyl ester
Ethyl 3-bromo-2-oxopropanoate
Ethyl 3-bromo-2-oxopropionate
3-Bromo-2-oxopropanoic acid ethyl ester
NSC 62182
3-Bromo-2-(oxo)propionic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(=O)CBr
InChI:
InChI=1S/C5H7BrO3/c1-2-9-5(8)4(7)3-6/h2-3H2,1H3
Key Properties
Boiling Point
116-121 °C @ Press: 27 Torr
CAS Common Chemistry
Density
1.56 g/cm³
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 | 195.01 g/mol | CAS Common Chemistry |
| 195.012 g/mol | RDKit | |
| 193.957856184 g/mol | RDKit | |
| Density | 1.56 g/cm³ | CAS Common Chemistry |
| 1.561 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 116-121 °C @ Press: 27 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(=O)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C5H7BrO3/c1-2-9-5(8)4(7)3-6/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VICYTAYPKBLQFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl bromopyruvate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.5135 | RDKit |
| Molar Refractivity | 35.434 | RDKit |
