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2,2-Dichlorocyclopropanecarboxamide
CAS: 75885-60-8 | C4H5Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75885-60-8
Molecular Formula:
C4H5Cl2NO
Molecular Weight:
153.996 g/mol
Names and Synonyms:
2,2-Dichlorocyclopropanecarboxamide
2,2-Dichlorocyclopropane-1-carboxamide
2,2-Dichlorocyclopropanecarboxamide
Cyclopropanecarboxamide, 2,2-dichloro-
Identifiers:
SMILES:
N=C(O)C1CC1(Cl)Cl
InChI:
InChI=1S/C4H5Cl2NO/c5-4(6)1-2(4)3(7)8/h2H,1H2,(H2,7,8)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.00 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)C1CC1(Cl)Cl | Legacy Database | |
| cas-inchi | InChI=1S/C4H5Cl2NO/c5-4(6)1-2(4)3(7)8/h2H,1H2,(H2,7,8) | Legacy Database | |
| cas-inchi-key | InChIKey=POUMCBWMYUEVKF-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2,2-Dichlorocyclopropanecarboxamide | Legacy Database | |
| LogP | 1.71547 | RDKit | |
| Molecular | Molecular Weight | 153.996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.97481914 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 44.08 Ų | RDKit |
| Molar | Molar Refractivity | 32.899499999999996 | RDKit |
