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Molecule
Propanoyl Bromide
CAS: 598-22-1 · C3H5BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 598-22-1
- Molecular Formula
- C3H5BrO
- Molecular Mass
- 136.98 g/mol
Identifiers
CAS Registry Number
598-22-1
SMILES
CCC(=O)Br
InChI Key
RIBFXMJCUYXJDZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H5BrO/c1-2-3(4)5/h2H2,1H3
Names and Synonyms
- Propanoyl Bromide Synonym
- Propanoyl bromide Synonym
- Propionyl bromide Synonym
- Propionic acid bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.98 g/mol | CAS Common Chemistry |
| 136.976 g/mol | RDKit | |
| Boiling Point | 102 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Br)CC | CAS Common Chemistry |
| InChI | InChI=1S/C3H5BrO/c1-2-3(4)5/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RIBFXMJCUYXJDZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanoyl 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 | 1.3179 | RDKit |
| Molar Refractivity | 24.22499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 135.95237688 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 |
|---|
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 = 136.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5BrO.
