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2,3,6-Trichlorophenol
CAS: 933-75-5 | C6H3Cl3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
933-75-5
Molecular Formula:
C6H3Cl3O
Molecular Mass:
197.45 g/mol
Names and Synonyms:
2,3,6-Trichlorophenol
Phenol, 2,3,6-trichloro-
2,3,6-Trichlorophenol
Identifiers:
SMILES:
Oc1c(Cl)ccc(Cl)c1Cl
InChI:
InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H
Key Properties
Boiling Point
272 °C
CAS Common Chemistry
Melting Point
58 °C
CAS Common Chemistry
Density
1.50 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 | 197.45 g/mol | CAS Common Chemistry |
| 197.44799999999998 g/mol | RDKit | |
| 195.924947756 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.5 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 272 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(Cl)C(O)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H | CAS Common Chemistry |
| InChI Key | InChIKey=XGCHAIDDPMFRLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58 °C | CAS Common Chemistry |
| Name | 2,3,6-Trichlorophenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.3523999999999994 | RDKit |
| Molar Refractivity | 43.13680000000001 | RDKit |
