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Molecule
Trans-1,3-Dichloropropene
CAS: 10061-02-6 · C3H4Cl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10061-02-6
- Molecular Formula
- C3H4Cl2
- Molecular Mass
- 110.97 g/mol
Identifiers
CAS Registry Number
10061-02-6
SMILES
Cl/C=C/CCl
InChI Key
UOORRWUZONOOLO-OWOJBTEDSA-N
InChI
InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+
Names and Synonyms
- Trans-1,3-Dichloropropene Synonym
- 1-Propene, 1,3-dichloro-, (1E)- Synonym
- Propene, 1,3-dichloro-, (E)- Synonym
- 1-Propene, 1,3-dichloro-, (E)- Synonym
- (1E)-1,3-Dichloro-1-propene Synonym
- trans-1,3-Dichloropropene Synonym
- trans-1,3-Dichloro-1-propene Synonym
- trans-1,3-Dichloropropylene Synonym
- (E)-1,3-Dichloropropene Synonym
- (E)-1,3-Dichloro-1-propene Synonym
- trans-3-Chloroallyl chloride Synonym
- trans-Telone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.97 g/mol | CAS Common Chemistry |
| 110.97100000000002 g/mol | RDKit | |
| 110.971 g/mol | RDKit | |
| 110.965 g/mol | chempirical lib | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.224 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 112 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+ | CAS Common Chemistry |
| InChI Key | InChIKey=UOORRWUZONOOLO-OWOJBTEDSA-N | CAS Common Chemistry |
| Name | trans-1,3-Dichloropropene | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.9777 | RDKit |
| Molar Refractivity | 25.712999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 109.969005488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 110.97 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4Cl2.
