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Molecule
2-Chloropropanoyl Chloride
CAS: 7623-09-8 · C3H4Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7623-09-8
- Molecular Formula
- C3H4Cl2O
- Molecular Mass
- 126.97 g/mol
Identifiers
CAS Registry Number
7623-09-8
SMILES
CC(Cl)C(=O)Cl
InChI Key
JEQDSBVHLKBEIZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H4Cl2O/c1-2(4)3(5)6/h2H,1H3
Names and Synonyms
- 2-Chloropropanoyl Chloride Systematic Name
- Propanoyl chloride, 2-chloro- Synonym
- Propionyl chloride, 2-chloro- Synonym
- 2-Chloropropanoyl chloride Synonym
- 2-Chloropropionyl chloride Synonym
- α-Chloropropionyl chloride Synonym
- α-Chloropropanoyl chloride Synonym
- α-Chloropropionic acid chloride Synonym
- α-Methylchloroacetyl chloride Synonym
- (±)-2-Chloropropionyl chloride Synonym
- 2-Chloro-2-methylacetyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.97 g/mol | CAS Common Chemistry |
| 126.964 g/mol | chempirical lib | |
| Boiling Point | 144 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Cl2O/c1-2(4)3(5)6/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JEQDSBVHLKBEIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloropropanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.3791 | RDKit |
| Molar Refractivity | 26.174999999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 125.963920108 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 126.97 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4Cl2O.
