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Molecule
3-Bromopropanoyl Chloride
CAS: 15486-96-1 · C3H4BrClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15486-96-1
- Molecular Formula
- C3H4BrClO
- Molecular Mass
- 171.42 g/mol
Identifiers
CAS Registry Number
15486-96-1
SMILES
O=C(Cl)CCBr
InChI Key
IHBVNSPHKMCPST-UHFFFAOYSA-N
InChI
InChI=1S/C3H4BrClO/c4-2-1-3(5)6/h1-2H2
Names and Synonyms
- 3-Bromopropanoyl Chloride Synonym
- Propanoyl chloride, 3-bromo- Synonym
- Propionyl chloride, 3-bromo- Synonym
- 3-Bromopropanoyl chloride Synonym
- 3-Bromopropionyl chloride Synonym
- β-Bromopropionyl chloride Synonym
- β-Bromopropanoyl chloride Synonym
- ω-Bromopropanoyl chloride Synonym
- 3-Bromopropanoic acid chloride 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 | |
| Canonical SMILES | O=C(Cl)CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H4BrClO/c4-2-1-3(5)6/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IHBVNSPHKMCPST-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromopropanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.5368 | RDKit |
| Molar Refractivity | 29.270999999999994 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 |
| Boiling Point | 115-117 °C @ 30 Torr | CAS Common Chemistry |
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 |
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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 = 171.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4BrClO.
