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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
Names and Synonyms:
Cyclopropanecarbonyl Chloride
Cyclopropanecarbonyl chloride
Cyclopropylcarbonyl chloride
Cyclopropanecarboxylic acid chloride
Cyclopropanoyl chloride
Cyclopropylcarboxylic acid chloride
Identifiers:
SMILES:
O=C(Cl)C1CC1
InChI:
InChI=1S/C4H5ClO/c5-4(6)3-1-2-3/h3H,1-2H2
Key Properties
Boiling Point
109-112 °C
CAS Common Chemistry
Melting Point
77.5-78.5 °C @ Solvent: Hexane
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.54 g/mol | CAS Common Chemistry |
| 104.536 g/mol | RDKit | |
| 104.00289246 g/mol | RDKit | |
| 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 | RDKit |
