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Molecule
Bromoacetamide
CAS: 683-57-8 · C2H4BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 683-57-8
- Molecular Formula
- C2H4BrNO
- Molecular Mass
- 137.96 g/mol
Identifiers
CAS Registry Number
683-57-8
SMILES
N=C(O)CBr
InChI Key
JUIKUQOUMZUFQT-UHFFFAOYSA-N
InChI
InChI=1S/C2H4BrNO/c3-1-2(4)5/h1H2,(H2,4,5)
Names and Synonyms
- Bromoacetamide Common Name
- Acetamide, 2-bromo- Synonym
- Bromoacetamide Synonym
- 2-Bromoacetamide Synonym
- NSC 77371 Synonym
- α-Bromoacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.96 g/mol | CAS Common Chemistry |
| 137.964 g/mol | RDKit | |
| Canonical SMILES | O=C(N)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C2H4BrNO/c3-1-2(4)5/h1H2,(H2,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=JUIKUQOUMZUFQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-90 °C | CAS Common Chemistry |
| Name | Bromoacetamide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 0.91657 | RDKit |
| 0.9166 | RDKit | |
| 0.84 | chempirical lib | |
| Molar Refractivity | 24.1495 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 136.947625848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 137.96 g/mol. Edit any field — others recompute live.
