Back to Search
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
Names and Synonyms:
1,1,1,3-Tetrachloropropane
Propane, 1,1,1,3-tetrachloro-
1,1,1,3-Tetrachloropropane
HCC 250fb
HCC 250
1,3,3,3-Tetrachloropropane
Identifiers:
SMILES:
ClCCC(Cl)(Cl)Cl
InChI:
InChI=1S/C3H4Cl4/c4-2-1-3(5,6)7/h1-2H2
Key Properties
Boiling Point
157 °C
CAS Common Chemistry
Density
1.45 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 | 181.88 g/mol | CAS Common Chemistry |
| 181.877 g/mol | RDKit | |
| 179.906710848 g/mol | RDKit | |
| Density | 1.45 g/cm³ | CAS Common Chemistry |
| 1.4463 g/cm3 @ Temp: 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 |
| Molar Refractivity | 35.62700000000001 | RDKit |
