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Molecule
2-Chloropropylene
CAS: 557-98-2 · C3H5Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 557-98-2
- Molecular Formula
- C3H5Cl
- Molecular Mass
- 76.53 g/mol
Identifiers
CAS Registry Number
557-98-2
SMILES
C=C(C)Cl
InChI Key
PNLQPWWBHXMFCA-UHFFFAOYSA-N
InChI
InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3
Names and Synonyms
- 2-Chloropropylene Synonym
- 1-Propene, 2-chloro- Synonym
- Propene, 2-chloro- Synonym
- 2-Chloro-1-propene Synonym
- 2-Chloropropylene Synonym
- Isopropenyl chloride Synonym
- β-Chloropropylene Synonym
- 2-Chloropropene Synonym
- β-Chloropropene Synonym
- 1-Methylvinyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 76.53 g/mol | CAS Common Chemistry |
| 76.526 g/mol | RDKit | |
| 76.523 g/mol | chempirical lib | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9017 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Chloropropylene | CAS Common Chemistry |
| Canonical SMILES | ClC(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PNLQPWWBHXMFCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -137.4 °C | CAS Common Chemistry |
| Name | 2-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 | 1.7588 | 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 |
| Boiling Point | 22.6 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5Cl.
