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Molecule
Acetyl Bromide
CAS: 506-96-7 · C2H3BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 506-96-7
- Molecular Formula
- C2H3BrO
- Molecular Mass
- 122.95 g/mol
Identifiers
CAS Registry Number
506-96-7
SMILES
CC(=O)Br
InChI Key
FXXACINHVKSMDR-UHFFFAOYSA-N
InChI
InChI=1S/C2H3BrO/c1-2(3)4/h1H3
Names and Synonyms
- Acetyl Bromide Synonym
- Acetyl bromide Synonym
- Acetic acid bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.95 g/mol | CAS Common Chemistry |
| 122.949 g/mol | RDKit | |
| Density | 1.52 g/cm³ | CAS Common Chemistry |
| 1.52 g/cm3 @ 9 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetyl_bromide | CAS Common Chemistry |
| Boiling Point | 76 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H3BrO/c1-2(3)4/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FXXACINHVKSMDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -96 °C | CAS Common Chemistry |
| Name | Acetyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.9278 | RDKit |
| Molar Refractivity | 19.607999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 121.936726816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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 = 122.95 g/mol; density = 1.520 g/mL. Edit any field — others recompute live.
