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Molecule
2-Chloro-1-(1-Chlorocyclopropyl)Ethanone
CAS: 120983-72-4 · C5H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 120983-72-4
- Molecular Formula
- C5H6Cl2O
- Molecular Mass
- 153.01 g/mol
Identifiers
CAS Registry Number
120983-72-4
SMILES
O=C(CCl)C1(Cl)CC1
InChI Key
VHHGLRZRRBYTNE-UHFFFAOYSA-N
InChI
InChI=1S/C5H6Cl2O/c6-3-4(8)5(7)1-2-5/h1-3H2
Names and Synonyms
- 2-Chloro-1-(1-Chlorocyclopropyl)Ethanone Synonym
- Ethanone, 2-chloro-1-(1-chlorocyclopropyl)- Synonym
- 2-Chloro-1-(1-chlorocyclopropyl)ethanone Synonym
- 1-Chloro-1-chloroacetylcyclopropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.01 g/mol | CAS Common Chemistry |
| 153.00799999999998 g/mol | RDKit | |
| 153.008 g/mol | RDKit | |
| 153.002 g/mol | chempirical lib | |
| Canonical SMILES | O=C(CCl)C1(Cl)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6Cl2O/c6-3-4(8)5(7)1-2-5/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VHHGLRZRRBYTNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-1-(1-chlorocyclopropyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.5657 | RDKit |
| Molar Refractivity | 33.545 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 151.979570172 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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 = 153.01 g/mol. Edit any field — others recompute live.
