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Pentachloroethane
CAS: 76-01-7 | C2HCl5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76-01-7
Molecular Formula:
C2HCl5
Molecular Mass:
202.30 g/mol
Names and Synonyms:
Pentachloroethane
Ethane, 1,1,1,2,2-pentachloro-
Ethane, pentachloro-
1,1,1,2,2-Pentachloroethane
Pentachloroethane
Pentalin
Identifiers:
SMILES:
ClC(Cl)C(Cl)(Cl)Cl
InChI:
InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H
Key Properties
Boiling Point
159.8 °C
CAS Common Chemistry
Melting Point
-29 °C
CAS Common Chemistry
Density
1.68 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 | 202.30 g/mol | CAS Common Chemistry |
| 202.29500000000002 g/mol | RDKit | |
| 199.852088432 g/mol | RDKit | |
| Density | 1.68 g/cm³ | CAS Common Chemistry |
| 1.6796 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentachloroethane | CAS Common Chemistry |
| Boiling Point | 159.8 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=BNIXVQGCZULYKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -29 °C | CAS Common Chemistry |
| Name | Pentachloroethane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1603000000000003 | RDKit |
| Molar Refractivity | 35.784000000000006 | RDKit |
