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Molecule
Cyclobutanecarbonyl Chloride
CAS: 5006-22-4 · C5H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5006-22-4
- Molecular Formula
- C5H7ClO
- Molecular Mass
- 118.56 g/mol
Identifiers
CAS Registry Number
5006-22-4
SMILES
O=C(Cl)C1CCC1
InChI Key
JFWMYCVMQSLLOO-UHFFFAOYSA-N
InChI
InChI=1S/C5H7ClO/c6-5(7)4-2-1-3-4/h4H,1-3H2
Names and Synonyms
- Cyclobutanecarbonyl Chloride Common Name
- Cyclobutanecarboxylic acid chloride Synonym
- Cyclobutanecarbonyl chloride Synonym
- Cyclobutanoyl chloride Synonym
- Cyclobutylcarbonyl chloride Synonym
- Cyclobutylcarboxylic acid chloride Synonym
- NSC 93778 Synonym
- Cyclobutanecarboxylic chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.56 g/mol | CAS Common Chemistry |
| 118.563 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C1CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H7ClO/c6-5(7)4-2-1-3-4/h4H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JFWMYCVMQSLLOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151-152 °C | CAS Common Chemistry |
| Name | Cyclobutanecarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.5518999999999998 | RDKit |
| 1.5519 | RDKit | |
| Molar Refractivity | 28.20099999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 118.018542524 g/mol | RDKit |
| Boiling Point | 137 °C @ 750 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 118.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7ClO.
