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Molecule
2,3,5,6-Tetrachlorophenol
CAS: 935-95-5 · C6H2Cl4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 935-95-5
- Molecular Formula
- C6H2Cl4O
- Molecular Mass
- 231.89 g/mol
Identifiers
CAS Registry Number
935-95-5
SMILES
Oc1c(Cl)c(Cl)cc(Cl)c1Cl
InChI Key
KEWNKZNZRIAIAK-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H
Names and Synonyms
- 2,3,5,6-Tetrachlorophenol Synonym
- Phenol, 2,3,5,6-tetrachloro- Synonym
- 2,3,5,6-Tetrachlorophenol Synonym
- NSC 407823 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.89 g/mol | CAS Common Chemistry |
| 231.893 g/mol | RDKit | |
| 231.881 g/mol | chempirical lib | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.6 g/cm3 @ 60 °C | CAS Common Chemistry | |
| Name | 2,3,5,6-Tetrachlorophenol | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(Cl)C(Cl)=C(O)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H | CAS Common Chemistry |
| InChI Key | InChIKey=KEWNKZNZRIAIAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115 °C | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 4.0058 | RDKit |
| Molar Refractivity | 48.14680000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 229.885975404 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 = 231.89 g/mol; density = 1.600 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2Cl4O.
