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Molecule
Ethyl Bromoacetate
CAS: 105-36-2 · C4H7BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105-36-2
- Molecular Formula
- C4H7BrO2
- Molecular Mass
- 167.00 g/mol
Identifiers
CAS Registry Number
105-36-2
SMILES
CCOC(=O)CBr
InChI Key
PQJJJMRNHATNKG-UHFFFAOYSA-N
InChI
InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3
Names and Synonyms
- Ethyl Bromoacetate Common Name
- Acetic acid, 2-bromo-, ethyl ester Synonym
- Acetic acid, bromo-, ethyl ester Synonym
- Antol Synonym
- Ethyl bromoacetate Synonym
- Ethyl monobromoacetate Synonym
- Ethyl α-bromoacetate Synonym
- Bromoacetic acid ethyl ester Synonym
- Ethyl bromacetate Synonym
- (Ethoxycarbonyl)methyl bromide Synonym
- Ethyl 2-bromoacetate Synonym
- Ethyl bromoethanoate Synonym
- α-Bromoacetic acid ethyl ester Synonym
- Ethyl 2-bromoethanoate Synonym
- NSC 8832 Synonym
- 2-Bromoacetic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.00 g/mol | CAS Common Chemistry |
| 167.002 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.5032 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_bromoacetate | CAS Common Chemistry |
| Boiling Point | 168.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PQJJJMRNHATNKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162 °C | CAS Common Chemistry |
| Name | Ethyl bromoacetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.9444 | RDKit |
| Molar Refractivity | 30.42699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 165.962941564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 167.00 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7BrO2.
