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Molecule
1,2,3-Trichloro-1-Propene
CAS: 96-19-5 · C3H3Cl3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-19-5
- Molecular Formula
- C3H3Cl3
- Molecular Mass
- 145.42 g/mol
Identifiers
CAS Registry Number
96-19-5
SMILES
ClC=C(Cl)CCl
InChI Key
HIILBTHBHCLUER-UHFFFAOYSA-N
InChI
InChI=1S/C3H3Cl3/c4-1-3(6)2-5/h1H,2H2
Names and Synonyms
- 1,2,3-Trichloro-1-Propene Systematic Name
- 1-Propene, 1,2,3-trichloro- Synonym
- Propene, 1,2,3-trichloro- Synonym
- 1,2,3-Trichloro-1-propene Synonym
- 1,2,3-Trichloropropene Synonym
- 2,3-Dichloroallyl chloride Synonym
- NSC 164001 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.42 g/mol | CAS Common Chemistry |
| 145.416 g/mol | RDKit | |
| 145.407 g/mol | chempirical lib | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.412 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 142 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=C(Cl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H3Cl3/c4-1-3(6)2-5/h1H,2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HIILBTHBHCLUER-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,3-Trichloro-1-propene | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 2.544200000000001 | RDKit |
| 2.5442 | RDKit | |
| 2.76 | chempirical lib | |
| Molar Refractivity | 30.508999999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 143.930033136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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 = 145.42 g/mol; density = 1.410 g/mL. Edit any field — others recompute live.
