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1,1,2,2,3-Pentachloropropane
CAS: 16714-68-4 | C3H3Cl5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16714-68-4
Molecular Formula:
C3H3Cl5
Molecular Mass:
216.32 g/mol
Names and Synonyms:
1,1,2,2,3-Pentachloropropane
Propane, 1,1,2,2,3-pentachloro-
1,1,2,2,3-Pentachloropropane
HCC 240aa
Identifiers:
SMILES:
ClCC(Cl)(Cl)C(Cl)Cl
InChI:
InChI=1S/C3H3Cl5/c4-1-3(7,8)2(5)6/h2H,1H2
Key Properties
Boiling Point
191.0-191.5 °C @ Press: 755 Torr
CAS Common Chemistry
Density
1.63 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 | 216.32 g/mol | CAS Common Chemistry |
| 216.322 g/mol | RDKit | |
| 213.867738496 g/mol | RDKit | |
| Density | 1.63 g/cm³ | CAS Common Chemistry |
| 1.6326 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 191.0-191.5 °C @ Press: 755 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCC(Cl)(Cl)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3H3Cl5/c4-1-3(7,8)2(5)6/h2H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IYFMQUDCYNWFTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,2,2,3-Pentachloropropane | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 3.2028000000000008 | RDKit |
| Molar Refractivity | 40.65100000000001 | RDKit |
