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Molecule
1,2,2,3-Tetrachloropropane
CAS: 13116-53-5 · C3H4Cl4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13116-53-5
- Molecular Formula
- C3H4Cl4
- Molecular Mass
- 181.88 g/mol
Identifiers
CAS Registry Number
13116-53-5
SMILES
ClCC(Cl)(Cl)CCl
InChI Key
UDPHJTAYHSSOQB-UHFFFAOYSA-N
InChI
InChI=1S/C3H4Cl4/c4-1-3(6,7)2-5/h1-2H2
Names and Synonyms
- 1,2,2,3-Tetrachloropropane Systematic Name
- Propane, 1,2,2,3-tetrachloro- Synonym
- 1,2,2,3-Tetrachloropropane Synonym
- HCC 250AA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.88 g/mol | CAS Common Chemistry |
| 181.87699999999998 g/mol | RDKit | |
| 181.877 g/mol | RDKit | |
| 181.865 g/mol | chempirical lib | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.500 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Boiling Point | 165 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC(Cl)(Cl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Cl4/c4-1-3(6,7)2-5/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UDPHJTAYHSSOQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,2,3-Tetrachloropropane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.637900000000001 | RDKit |
| 2.6379 | RDKit | |
| Molar Refractivity | 35.87700000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 179.906710848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 181.88 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4Cl4.
