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Molecule
1,1,1,3-Tetrachloropropane
CAS: 1070-78-6 · C3H4Cl4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1070-78-6
- Molecular Formula
- C3H4Cl4
- Molecular Mass
- 181.88 g/mol
Identifiers
CAS Registry Number
1070-78-6
SMILES
ClCCC(Cl)(Cl)Cl
InChI Key
UTACNSITJSJFHA-UHFFFAOYSA-N
InChI
InChI=1S/C3H4Cl4/c4-2-1-3(5,6)7/h1-2H2
Names and Synonyms
- 1,1,1,3-Tetrachloropropane Systematic Name
- Propane, 1,1,1,3-tetrachloro- Synonym
- 1,1,1,3-Tetrachloropropane Synonym
- HCC 250fb Synonym
- HCC 250 Synonym
- 1,3,3,3-Tetrachloropropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.88 g/mol | CAS Common Chemistry |
| 181.877 g/mol | RDKit | |
| 181.865 g/mol | chempirical lib | |
| Density | 1.45 g/cm³ | CAS Common Chemistry |
| 1.4463 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 157 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCC(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Cl4/c4-2-1-3(5,6)7/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UTACNSITJSJFHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1,3-Tetrachloropropane | 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 | 2.985500000000001 | RDKit |
| 2.9855 | RDKit | |
| Molar Refractivity | 35.62700000000001 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 = 1.450 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4Cl4.
