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1,2,3-Trichloro-1-Propene
CAS: 96-19-5 | C3H3Cl3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-19-5
Molecular Formula:
C3H3Cl3
Molecular Mass:
145.42 g/mol
Names and Synonyms:
1,2,3-Trichloro-1-Propene
1-Propene, 1,2,3-trichloro-
Propene, 1,2,3-trichloro-
1,2,3-Trichloro-1-propene
1,2,3-Trichloropropene
2,3-Dichloroallyl chloride
NSC 164001
Identifiers:
SMILES:
ClC=C(Cl)CCl
InChI:
InChI=1S/C3H3Cl3/c4-1-3(6)2-5/h1H,2H2
Key Properties
Boiling Point
142 °C
CAS Common Chemistry
Density
1.41 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.42 g/mol | CAS Common Chemistry |
| 145.416 g/mol | RDKit | |
| 143.930033136 g/mol | RDKit | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.412 g/cm3 @ Temp: 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 |
| Molar Refractivity | 30.508999999999997 | RDKit |
