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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
Names and Synonyms:
Bromoacetyl Chloride
Acetyl chloride, 2-bromo-
Acetyl chloride, bromo-
2-Bromoacetyl chloride
Bromoacetyl chloride
NSC 97376
2-Bromo-1-chloro-ethanal
Identifiers:
SMILES:
O=C(Cl)CBr
InChI:
InChI=1S/C2H2BrClO/c3-1-2(4)5/h1H2
Key Properties
Boiling Point
115-117 °C
CAS Common Chemistry
Density
1.91 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.39 g/mol | CAS Common Chemistry |
| 157.394 g/mol | RDKit | |
| 155.897754464 g/mol | RDKit | |
| Density | 1.91 g/cm³ | CAS Common Chemistry |
| 1.914 g/cm3 @ Temp: 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 | RDKit |
