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Molecule
Bromoacetyl Bromide
CAS: 598-21-0 · C2H2Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 598-21-0
- Molecular Formula
- C2H2Br2O
- Molecular Mass
- 201.85 g/mol
Identifiers
CAS Registry Number
598-21-0
SMILES
O=C(Br)CBr
InChI Key
LSTRKXWIZZZYAS-UHFFFAOYSA-N
InChI
InChI=1S/C2H2Br2O/c3-1-2(4)5/h1H2
Names and Synonyms
- Bromoacetyl Bromide Synonym
- Acetyl bromide, 2-bromo- Synonym
- Acetyl bromide, bromo- Synonym
- 2-Bromoacetyl bromide Synonym
- Bromoacetyl bromide Synonym
- Monobromoacetyl bromide Synonym
- α-Bromoacetyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.85 g/mol | CAS Common Chemistry |
| 201.84499999999997 g/mol | RDKit | |
| 201.845 g/mol | RDKit | |
| Boiling Point | 148.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Br)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C2H2Br2O/c3-1-2(4)5/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LSTRKXWIZZZYAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bromoacetyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.3028 | RDKit |
| Molar Refractivity | 27.727999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 199.847238884 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
160
140
120
100
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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.
External Resources
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MW = 201.85 g/mol. Edit any field — others recompute live.
