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Cyclobutanecarbonyl Chloride
CAS: 5006-22-4 | C5H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5006-22-4
Molecular Formula:
C5H7ClO
Molecular Weight:
118.563 g/mol
Names and Synonyms:
Cyclobutanecarbonyl Chloride
Cyclobutanecarboxylic chloride
NSC 93778
Cyclobutylcarboxylic acid chloride
Cyclobutylcarbonyl chloride
Cyclobutanoyl chloride
Cyclobutanecarbonyl chloride
Cyclobutanecarboxylic acid chloride
Identifiers:
SMILES:
O=C(Cl)C1CCC1
InChI:
InChI=1S/C5H7ClO/c6-5(7)4-2-1-3-4/h4H,1-3H2
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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 118.56 g/mol | Legacy Database |
| cas-boiling-point | 137 °C @ Press: 750 Torr None | Legacy Database |
| cas-canonical-smile | O=C(Cl)C1CCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H7ClO/c6-5(7)4-2-1-3-4/h4H,1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=JFWMYCVMQSLLOO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 151-152 °C None | Legacy Database |
| cas-name | Cyclobutanecarbonyl chloride None | Legacy Database |
| LogP | 1.5518999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.563 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.018542524 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.20099999999999 | RDKit |
