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Molecule
2,3,6-Trichlorophenol
CAS: 933-75-5 · C6H3Cl3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 933-75-5
- Molecular Formula
- C6H3Cl3O
- Molecular Mass
- 197.45 g/mol
Identifiers
CAS Registry Number
933-75-5
SMILES
Oc1c(Cl)ccc(Cl)c1Cl
InChI Key
XGCHAIDDPMFRLJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H
Names and Synonyms
- 2,3,6-Trichlorophenol Synonym
- Phenol, 2,3,6-trichloro- Synonym
- 2,3,6-Trichlorophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.45 g/mol | CAS Common Chemistry |
| 197.44799999999998 g/mol | RDKit | |
| 197.448 g/mol | RDKit | |
| 197.439 g/mol | chempirical lib | |
| 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 |
| 3.3524 | RDKit | |
| Molar Refractivity | 43.13680000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 195.924947756 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 = 197.45 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Cl3O.
