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Molecule
Chloroacetyl Chloride
CAS: 79-04-9 · C2H2Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 79-04-9
- Molecular Formula
- C2H2Cl2O
- Molecular Mass
- 112.94 g/mol
Identifiers
CAS Registry Number
79-04-9
SMILES
O=C(Cl)CCl
InChI Key
VGCXGMAHQTYDJK-UHFFFAOYSA-N
InChI
InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2
Names and Synonyms
- Chloroacetyl Chloride Common Name
- Acetyl chloride, 2-chloro- Synonym
- Acetyl chloride, chloro- Synonym
- 2-Chloroacetyl chloride Synonym
- Chloroacetyl chloride Synonym
- Chloracetyl chloride Synonym
- Monochloroacetyl chloride Synonym
- Chloroacetic chloride Synonym
- Chloroacetic acid chloride Synonym
- Chloroethanoyl chloride Synonym
- α-Chloroacetic chloride Synonym
- 9: PN: WO2007101224 PAGE: 36 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.94 g/mol | CAS Common Chemistry |
| 112.94300000000001 g/mol | RDKit | |
| 112.943 g/mol | RDKit | |
| 112.937 g/mol | chempirical lib | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.4202 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloroacetyl_chloride | CAS Common Chemistry |
| Boiling Point | 106 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VGCXGMAHQTYDJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -21.77 °C | CAS Common Chemistry |
| Name | Chloroacetyl 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 | 0.9906 | RDKit |
| Molar Refractivity | 21.58 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 111.948270044 g/mol | RDKit |
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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| 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 = 112.94 g/mol; density = 1.420 g/mL. Edit any field — others recompute live.
