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Molecule
Bromoacetyl Chloride
CAS: 22118-09-8 · C2H2BrClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22118-09-8
- Molecular Formula
- C2H2BrClO
- Molecular Mass
- 157.39 g/mol
Identifiers
CAS Registry Number
22118-09-8
SMILES
O=C(Cl)CBr
InChI Key
SYZRZLUNWVNNNV-UHFFFAOYSA-N
InChI
InChI=1S/C2H2BrClO/c3-1-2(4)5/h1H2
Names and Synonyms
- Bromoacetyl Chloride Common Name
- Acetyl chloride, 2-bromo- Synonym
- Acetyl chloride, bromo- Synonym
- 2-Bromoacetyl chloride Synonym
- Bromoacetyl chloride Synonym
- NSC 97376 Synonym
- 2-Bromo-1-chloro-ethanal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.39 g/mol | CAS Common Chemistry |
| 157.394 g/mol | RDKit | |
| 157.391 g/mol | chempirical lib | |
| Density | 1.91 g/cm³ | CAS Common Chemistry |
| 1.914 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 115-117 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C2H2BrClO/c3-1-2(4)5/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SYZRZLUNWVNNNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bromoacetyl chloride | 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 | 1.1467 | RDKit |
| Molar Refractivity | 24.653999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 155.897754464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 157.39 g/mol; density = 1.910 g/mL. Edit any field — others recompute live.
