Back to Search
1,1,1,2,2,3,3-Heptachloropropane
CAS: 594-89-8 | C3HCl7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
594-89-8
Molecular Formula:
C3HCl7
Molecular Mass:
285.21 g/mol
Names and Synonyms:
1,1,1,2,2,3,3-Heptachloropropane
Propane, 1,1,1,2,2,3,3-heptachloro-
1,1,1,2,2,3,3-Heptachloropropane
1,1,2,2,3,3,3-Heptachloropropane
NSC 7298
Identifiers:
SMILES:
ClC(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
InChI:
InChI=1S/C3HCl7/c4-1(5)2(6,7)3(8,9)10/h1H
Key Properties
Boiling Point
247.5 °C
CAS Common Chemistry
Melting Point
29.4 °C
CAS Common Chemistry
Density
1.80 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 | 285.21 g/mol | CAS Common Chemistry |
| 285.212 g/mol | RDKit | |
| 281.789793792 g/mol | RDKit | |
| Density | 1.80 g/cm³ | CAS Common Chemistry |
| 1.8048 g/cm3 @ Temp: 34 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,1,1,2,2,3,3-Heptachloropropane | CAS Common Chemistry |
| Boiling Point | 247.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3HCl7/c4-1(5)2(6,7)3(8,9)10/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=YFIIENAGGCUHIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29.4 °C | CAS Common Chemistry |
| Name | 1,1,1,2,2,3,3-Heptachloropropane | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 4.3342 | RDKit |
| Molar Refractivity | 50.22100000000001 | RDKit |
