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Molecule
1-Propene, 1-Chloro-, (1E)-
CAS: 16136-85-9 · C3H5Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16136-85-9
- Molecular Formula
- C3H5Cl
- Molecular Mass
- 76.53 g/mol
Identifiers
CAS Registry Number
16136-85-9
SMILES
C/C=C/Cl
InChI Key
OWXJKYNZGFSVRC-NSCUHMNNSA-N
InChI
InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3/b3-2+
Names and Synonyms
- 1-Propene, 1-Chloro-, (1E)- Synonym
- 1-Propene, 1-chloro-, (1E)- Synonym
- Propene, 1-chloro-, (E)- Synonym
- 1-Propene, 1-chloro-, (E)- Synonym
- Propene, 1-chloro-, trans- Synonym
- trans-1-Chloropropene Synonym
- trans-1-Chloro-1-propene Synonym
- (E)-1-Chloro-1-propene Synonym
- trans-1-Propenyl chloride Synonym
- (E)-1-Chloropropene Synonym
- (E)-1-Chloro-1-propene 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 | 37.4 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3/b3-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=OWXJKYNZGFSVRC-NSCUHMNNSA-N | CAS Common Chemistry |
| Melting Point | -99 °C | CAS Common Chemistry |
| Name | 1-Propene, 1-chloro-, (1E)- | 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...
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200 ppm
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| 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 = 76.53 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5Cl.
