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1,1,2,3-Tetrachloro-1-Propene
CAS: 10436-39-2 | C3H2Cl4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10436-39-2
Molecular Formula:
C3H2Cl4
Molecular Mass:
179.86 g/mol
Names and Synonyms:
1,1,2,3-Tetrachloro-1-Propene
1-Propene, 1,1,2,3-tetrachloro-
Propene, 1,1,2,3-tetrachloro-
1,1,2,3-Tetrachloro-1-propene
1,1,2,3-Tetrachloropropene
2,3,3-Trichloroallyl chloride
HCO 1230xa
HCO 1230
HCC 1230xa
1230xa
Genetron 123
HCC-1230xa
Identifiers:
SMILES:
ClCC(Cl)=C(Cl)Cl
InChI:
InChI=1S/C3H2Cl4/c4-1-2(5)3(6)7/h1H2
Key Properties
Boiling Point
68-69 °C @ Press: 30 Torr
CAS Common Chemistry
Density
1.54 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 | 179.86 g/mol | CAS Common Chemistry |
| 179.86100000000002 g/mol | RDKit | |
| 177.891060784 g/mol | RDKit | |
| Density | 1.54 g/cm³ | CAS Common Chemistry |
| 1.5409 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 68-69 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)=C(Cl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H2Cl4/c4-1-2(5)3(6)7/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UMGQVBVEWTXECF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,2,3-Tetrachloro-1-propene | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 3.1107000000000005 | RDKit |
| Molar Refractivity | 35.30500000000001 | RDKit |
