Back to Search
Molecule
Cyclopropanecarbonyl Chloride
CAS: 4023-34-1 · C4H5ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4023-34-1
- Molecular Formula
- C4H5ClO
- Molecular Mass
- 104.54 g/mol
Identifiers
CAS Registry Number
4023-34-1
SMILES
O=C(Cl)C1CC1
InChI Key
ZOOSILUVXHVRJE-UHFFFAOYSA-N
InChI
InChI=1S/C4H5ClO/c5-4(6)3-1-2-3/h3H,1-2H2
Names and Synonyms
- Cyclopropanecarbonyl Chloride Synonym
- Cyclopropanecarbonyl chloride Synonym
- Cyclopropylcarbonyl chloride Synonym
- Cyclopropanecarboxylic acid chloride Synonym
- Cyclopropanoyl chloride Synonym
- Cyclopropylcarboxylic acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.54 g/mol | CAS Common Chemistry |
| 104.536 g/mol | RDKit | |
| 104.533 g/mol | chempirical lib | |
| Boiling Point | 109-112 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClO/c5-4(6)3-1-2-3/h3H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOOSILUVXHVRJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77.5-78.5 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Cyclopropanecarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.1618 | RDKit |
| Molar Refractivity | 23.583999999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 104.00289246 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 104.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5ClO.
