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Molecule
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
Identifiers
CAS Registry Number
70-23-5
SMILES
CCOC(=O)C(=O)CBr
InChI Key
VICYTAYPKBLQFB-UHFFFAOYSA-N
InChI
InChI=1S/C5H7BrO3/c1-2-9-5(8)4(7)3-6/h2-3H2,1H3
Names and Synonyms
- Ethyl Bromopyruvate Common Name
- Propanoic acid, 3-bromo-2-oxo-, ethyl ester Synonym
- Pyruvic acid, bromo-, ethyl ester Synonym
- Ethyl bromopyruvate Synonym
- β-Bromopyruvic acid ethyl ester Synonym
- Ethyl 3-bromopyruvate Synonym
- Bromopyruvic acid ethyl ester Synonym
- Ethyl α-bromopyruvate Synonym
- 3-Bromopyruvic acid ethyl ester Synonym
- Ethyl 3-bromo-2-oxopropanoate Synonym
- Ethyl 3-bromo-2-oxopropionate Synonym
- 3-Bromo-2-oxopropanoic acid ethyl ester Synonym
- NSC 62182 Synonym
- 3-Bromo-2-(oxo)propionic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.01 g/mol | CAS Common Chemistry |
| 195.012 g/mol | RDKit | |
| Density | 1.56 g/cm³ | CAS Common Chemistry |
| 1.561 g/cm3 @ 20 °C | 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.5135 | RDKit |
| Molar Refractivity | 35.434 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 193.957856184 g/mol | RDKit |
| Boiling Point | 116-121 °C @ 27 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 195.01 g/mol; density = 1.560 g/mL. Edit any field — others recompute live.
