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Molecule
1-Chloro-1-Propene
CAS: 590-21-6 · C3H5Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 590-21-6
- Molecular Formula
- C3H5Cl
- Molecular Mass
- 76.53 g/mol
Identifiers
CAS Registry Number
590-21-6
SMILES
CC=CCl
InChI Key
OWXJKYNZGFSVRC-UHFFFAOYSA-N
InChI
InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3
Names and Synonyms
- 1-Chloro-1-Propene Synonym
- 1-Propene, 1-chloro- Synonym
- Propene, 1-chloro- Synonym
- 1-Chloro-1-propene Synonym
- 1-Chloropropene Synonym
- Propenyl chloride Synonym
- 1-Chloropropylene Synonym
- NSC 6155 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 76.53 g/mol | CAS Common Chemistry |
| 76.52600000000001 g/mol | RDKit | |
| 76.526 g/mol | RDKit | |
| 76.523 g/mol | chempirical lib | |
| Boiling Point | 35-36 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OWXJKYNZGFSVRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-1-propene | CAS Common Chemistry |
| Heavy Atom Count | 4 | 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 | 1.7588000000000001 | RDKit |
| 1.7588 | RDKit | |
| 1.63 | chempirical lib | |
| Molar Refractivity | 20.666999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 76.00797784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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 |
|---|
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 = 76.53 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5Cl.
