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Molecule
2,3-Dibromopropanoyl Chloride
CAS: 18791-02-1 · C3H3Br2ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18791-02-1
- Molecular Formula
- C3H3Br2ClO
- Molecular Mass
- 250.32 g/mol
Identifiers
CAS Registry Number
18791-02-1
SMILES
O=C(Cl)C(Br)CBr
InChI Key
HWKWYDXHMQQDQJ-UHFFFAOYSA-N
InChI
InChI=1S/C3H3Br2ClO/c4-1-2(5)3(6)7/h2H,1H2
Names and Synonyms
- 2,3-Dibromopropanoyl Chloride Systematic Name
- Propanoyl chloride, 2,3-dibromo- Synonym
- Propionyl chloride, 2,3-dibromo- Synonym
- 2,3-Dibromopropanoyl chloride Synonym
- 2,3-Dibromopropionyl chloride Synonym
- α,β-Dibromopropionyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.32 g/mol | CAS Common Chemistry |
| 250.31699999999998 g/mol | RDKit | |
| 250.317 g/mol | RDKit | |
| 250.314 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C(Br)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H3Br2ClO/c4-1-2(5)3(6)7/h2H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HWKWYDXHMQQDQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dibromopropanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.9102 | RDKit |
| Molar Refractivity | 37.36900000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 247.823916596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 250.32 g/mol. Edit any field — others recompute live.
