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Molecule
Pentachlorophenol
CAS: 87-86-5 · C6HCl5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-86-5
- Molecular Formula
- C6HCl5O
- Molecular Mass
- 266.34 g/mol
Identifiers
CAS Registry Number
87-86-5
SMILES
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChI Key
IZUPBVBPLAPZRR-UHFFFAOYSA-N
InChI
InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
Names and Synonyms
- Pentachlorophenol Common Name
- Permasan Synonym
- Fungifen Synonym
- Phenol, 2,3,4,5,6-pentachloro- Synonym
- Phenol, pentachloro- Synonym
- 2,3,4,5,6-Pentachlorophenol Synonym
- Dowicide 7 Synonym
- PCP (pesticide) Synonym
- Penchlorol Synonym
- Penta Synonym
- EP 30 Synonym
- Liroprem Synonym
- Pentachlorophenol Synonym
- Grundier Arbezol Synonym
- Lauxtol Synonym
- Santophen 20 Synonym
- PCP Synonym
- Preventol P Synonym
- Chlon Synonym
- PKhF Synonym
- Woodtreat A Synonym
- Pol Nu Synonym
- Dura Treet II Synonym
- 1-Hydroxypentachlorobenzene Synonym
- Witophen P Synonym
- Pole topper Synonym
- Pole topper fluid Synonym
- Chlorophenasic acid Synonym
- Pentor 70 Synonym
- Penton 70 Synonym
- 1-Hydroxy-2,3,4,5,6-pentachlorobenzene Synonym
- EP 30 (pesticide) Synonym
- Dowicide EC 7 Synonym
- NSC 263497 Synonym
- Satophen Synonym
- Perchlorophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.34 g/mol | CAS Common Chemistry |
| 266.33799999999997 g/mol | RDKit | |
| 266.338 g/mol | RDKit | |
| 266.323 g/mol | chempirical lib | |
| Density | 1.98 g/cm³ | CAS Common Chemistry |
| 1.978 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentachlorophenol | CAS Common Chemistry |
| Boiling Point | 309.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C(Cl)=C(Cl)C(O)=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H | CAS Common Chemistry |
| InChI Key | InChIKey=IZUPBVBPLAPZRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191 °C | CAS Common Chemistry |
| Name | Pentachlorophenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.6592 | RDKit |
| Molar Refractivity | 53.15680000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 263.847003052 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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MW = 266.34 g/mol; density = 1.980 g/mL. Edit any field — others recompute live.
