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Molecule
2-Bromopropanoyl Chloride
CAS: 7148-74-5 · C3H4BrClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7148-74-5
- Molecular Formula
- C3H4BrClO
- Molecular Mass
- 171.42 g/mol
Identifiers
CAS Registry Number
7148-74-5
SMILES
CC(Br)C(=O)Cl
InChI Key
OZGMODDEIHYPRY-UHFFFAOYSA-N
InChI
InChI=1S/C3H4BrClO/c1-2(4)3(5)6/h2H,1H3
Names and Synonyms
- 2-Bromopropanoyl Chloride Synonym
- Propanoyl chloride, 2-bromo- Synonym
- Propionyl chloride, 2-bromo- Synonym
- 2-Bromopropanoyl chloride Synonym
- α-Bromopropionyl chloride Synonym
- 2-Bromopropionyl chloride Synonym
- α-Bromopropionic acid chloride Synonym
- α-Bromopropanoyl chloride Synonym
- 2-Bromopropionic acid chloride Synonym
- (±)-2-Bromopropionyl chloride Synonym
- NSC 64455 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.42 g/mol | CAS Common Chemistry |
| 171.421 g/mol | RDKit | |
| 171.418 g/mol | chempirical lib | |
| Boiling Point | 132 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H4BrClO/c1-2(4)3(5)6/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OZGMODDEIHYPRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromopropanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.5352 | RDKit |
| Molar Refractivity | 29.248999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 169.913404528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
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 = 171.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4BrClO.
