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Molecule
1,1,2,2,3-Pentachlorocyclopropane
CAS: 6262-51-7 · C3HCl5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6262-51-7
- Molecular Formula
- C3HCl5
- Molecular Mass
- 214.31 g/mol
Identifiers
CAS Registry Number
6262-51-7
SMILES
ClC1C(Cl)(Cl)C1(Cl)Cl
InChI Key
IACJMSLMMMSESC-UHFFFAOYSA-N
InChI
InChI=1S/C3HCl5/c4-1-2(5,6)3(1,7)8/h1H
Names and Synonyms
- 1,1,2,2,3-Pentachlorocyclopropane Synonym
- Cyclopropane, 1,1,2,2,3-pentachloro- Synonym
- Cyclopropane, pentachloro- Synonym
- 1,1,2,2,3-Pentachlorocyclopropane Synonym
- Pentachlorocyclopropane Synonym
- NSC 139996 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.31 g/mol | CAS Common Chemistry |
| 214.306 g/mol | RDKit | |
| 214.291 g/mol | chempirical lib | |
| Canonical SMILES | ClC1C(Cl)(Cl)C1(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3HCl5/c4-1-2(5,6)3(1,7)8/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=IACJMSLMMMSESC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,2,2,3-Pentachlorocyclopropane | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.9552000000000005 | RDKit |
| 2.9552 | RDKit | |
| Molar Refractivity | 38.51500000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 211.852088432 g/mol | RDKit |
| Boiling Point | 55.5-56.0 °C @ 7 Torr | CAS Common Chemistry |
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 = 214.31 g/mol. Edit any field — others recompute live.
