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Molecule
3-(2,2-Dichloroethenyl)-2,2-Dimethylcyclopropanecarbonyl Chloride
CAS: 52314-67-7 · C8H9Cl3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52314-67-7
- Molecular Formula
- C8H9Cl3O
- Molecular Mass
- 227.52 g/mol
Identifiers
CAS Registry Number
52314-67-7
SMILES
CC1(C)C(C=C(Cl)Cl)C1C(=O)Cl
InChI Key
CHLAOFANYRDCPD-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Cl3O/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3
Names and Synonyms
- 3-(2,2-Dichloroethenyl)-2,2-Dimethylcyclopropanecarbonyl Chloride Systematic Name
- Cyclopropanecarbonyl chloride, 3-(2,2-dichloroethenyl)-2,2-dimethyl- Synonym
- 3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl chloride Synonym
- 3-(2,2-Dichlorovinyl)-2,2-dimethyl-1-cyclopropanecarbonyl chloride Synonym
- 3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropanecarbonyl chloride Synonym
- 2,2-Dimethyl-3-(2,2-dichlorovinyl)cyclopropanecarbonyl chloride Synonym
- 2,2-Dimethyl-3-(2,2-dichloroethenyl)cyclopropanecarbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.52 g/mol | CAS Common Chemistry |
| 227.518 g/mol | RDKit | |
| 227.509 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1C(C=C(Cl)Cl)C1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Cl3O/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CHLAOFANYRDCPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.3430000000000017 | RDKit |
| 3.343 | RDKit | |
| Molar Refractivity | 51.41000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 225.971897948 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.
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MW = 227.52 g/mol. Edit any field — others recompute live.
