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Molecule
Pentachlorobenzene
CAS: 608-93-5 · C6HCl5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 608-93-5
- Molecular Formula
- C6HCl5
- Molecular Mass
- 250.34 g/mol
Identifiers
CAS Registry Number
608-93-5
SMILES
Clc1cc(Cl)c(Cl)c(Cl)c1Cl
InChI Key
CEOCDNVZRAIOQZ-UHFFFAOYSA-N
InChI
InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
Names and Synonyms
- Pentachlorobenzene Common Name
- QCB Synonym
- NSC 1857 Synonym
- Benzene, 1,2,3,4,5-pentachloro- Synonym
- Benzene, pentachloro- Synonym
- 1,2,3,4,5-Pentachlorobenzene Synonym
- Pentachlorobenzene Synonym
- 2,3,4,5,6-Pentachlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.34 g/mol | CAS Common Chemistry |
| 250.339 g/mol | RDKit | |
| 250.324 g/mol | chempirical lib | |
| Density | 1.83 g/cm³ | CAS Common Chemistry |
| 1.8342 g/cm3 @ 16.5 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentachlorobenzene | CAS Common Chemistry |
| Boiling Point | 277 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=CEOCDNVZRAIOQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | Pentachlorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.9536 | RDKit |
| Molar Refractivity | 51.492000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 247.852088432 g/mol | RDKit |
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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Quick conversion
MW = 250.34 g/mol; density = 1.830 g/mL. Edit any field — others recompute live.
