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Molecule
Chlorocyclobutane
CAS: 1120-57-6 · C4H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1120-57-6
- Molecular Formula
- C4H7Cl
- Molecular Mass
- 90.55 g/mol
Identifiers
CAS Registry Number
1120-57-6
SMILES
ClC1CCC1
InChI Key
STJYMUBZVMSMBP-UHFFFAOYSA-N
InChI
InChI=1S/C4H7Cl/c5-4-2-1-3-4/h4H,1-3H2
Names and Synonyms
- Chlorocyclobutane Synonym
- Cyclobutane, chloro- Synonym
- Chlorocyclobutane Synonym
- Cyclobutyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.55 g/mol | CAS Common Chemistry |
| 90.55300000000001 g/mol | RDKit | |
| 90.553 g/mol | RDKit | |
| Canonical SMILES | ClC1CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7Cl/c5-4-2-1-3-4/h4H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=STJYMUBZVMSMBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C | CAS Common Chemistry |
| Name | Chlorocyclobutane | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.7777 | RDKit |
| Molar Refractivity | 23.49199999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 90.023627904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
External Resources
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MW = 90.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7Cl.
