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Pentachlorophenol
CAS: 87-86-5 | C6HCl5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-86-5
Molecular Formula:
C6HCl5O
Molecular Mass:
266.34 g/mol
Names and Synonyms:
Pentachlorophenol
Permasan
Fungifen
Phenol, 2,3,4,5,6-pentachloro-
Phenol, pentachloro-
2,3,4,5,6-Pentachlorophenol
Dowicide 7
PCP (pesticide)
Penchlorol
Penta
EP 30
Liroprem
Pentachlorophenol
Grundier Arbezol
Lauxtol
Santophen 20
PCP
Preventol P
Chlon
PKhF
Woodtreat A
Pol Nu
Dura Treet II
1-Hydroxypentachlorobenzene
Witophen P
Pole topper
Pole topper fluid
Chlorophenasic acid
Pentor 70
Penton 70
1-Hydroxy-2,3,4,5,6-pentachlorobenzene
EP 30 (pesticide)
Dowicide EC 7
NSC 263497
Satophen
Perchlorophenol
Identifiers:
SMILES:
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChI:
InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
Key Properties
Boiling Point
309.5 °C
CAS Common Chemistry
Melting Point
191 °C
CAS Common Chemistry
Density
1.98 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 | 266.34 g/mol | CAS Common Chemistry |
| 266.33799999999997 g/mol | RDKit | |
| 263.847003052 g/mol | RDKit | |
| Density | 1.98 g/cm³ | CAS Common Chemistry |
| 1.978 g/cm3 @ Temp: 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 | RDKit |
