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Molecule
Chloroacetone
CAS: 78-95-5 · C3H5ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78-95-5
- Molecular Formula
- C3H5ClO
- Molecular Mass
- 92.52 g/mol
Identifiers
CAS Registry Number
78-95-5
SMILES
CC(=O)CCl
InChI Key
BULLHNJGPPOUOX-UHFFFAOYSA-N
InChI
InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3
Names and Synonyms
- Chloroacetone Common Name
- 2-Propanone, 1-chloro- Synonym
- 2-Propanone, chloro- Synonym
- 1-Chloro-2-propanone Synonym
- Acetonyl chloride Synonym
- Chloroacetone Synonym
- Chloropropanone Synonym
- Monochloroacetone Synonym
- α-Chloroacetone Synonym
- 1-Chloroacetone Synonym
- Chloromethyl methyl ketone Synonym
- Chloro-2-propanone Synonym
- Methyl chloromethyl ketone Synonym
- NSC 30673 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.52 g/mol | CAS Common Chemistry |
| 92.525 g/mol | RDKit | |
| 92.522 g/mol | chempirical lib | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.123 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloroacetone | CAS Common Chemistry |
| Boiling Point | 119.7 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BULLHNJGPPOUOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -44.5 °C | CAS Common Chemistry |
| Name | Chloroacetone | 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 | 0.8142 | RDKit |
| Molar Refractivity | 21.400999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 92.00289246 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
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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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Quick conversion
MW = 92.52 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5ClO.
