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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 Weight:
153.00799999999998 g/mol
Names and Synonyms:
2-Chloro-1-(1-Chlorocyclopropyl)Ethanone
Ethanone, 2-chloro-1-(1-chlorocyclopropyl)-
2-Chloro-1-(1-chlorocyclopropyl)ethanone
1-Chloro-1-chloroacetylcyclopropane
Identifiers:
SMILES:
O=C(CCl)C1(Cl)CC1
InChI:
InChI=1S/C5H6Cl2O/c6-3-4(8)5(7)1-2-5/h1-3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 153.00799999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.979570172 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Physical Properties | LogP | 1.5657 | RDKit |
| molecular_mass | 153.01 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(CCl)C1(Cl)CC1 | Legacy Database | |
| cas-inchi | InChI=1S/C5H6Cl2O/c6-3-4(8)5(7)1-2-5/h1-3H2 | Legacy Database | |
| cas-inchi-key | InChIKey=VHHGLRZRRBYTNE-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2-Chloro-1-(1-chlorocyclopropyl)ethanone | Legacy Database | |
| Molar | Molar Refractivity | 33.545 | RDKit |
