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Molecule
3,4,5-Trichlorophenol
CAS: 609-19-8 · C6H3Cl3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 609-19-8
- Molecular Formula
- C6H3Cl3O
- Molecular Mass
- 197.45 g/mol
Identifiers
CAS Registry Number
609-19-8
SMILES
Oc1cc(Cl)c(Cl)c(Cl)c1
InChI Key
GBNHEBQXJVDXSW-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H
Names and Synonyms
- 3,4,5-Trichlorophenol Systematic Name
- Phenol, 3,4,5-trichloro- Synonym
- 3,4,5-Trichlorophenol Synonym
- NSC 243667 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.45 g/mol | CAS Common Chemistry |
| 197.448 g/mol | RDKit | |
| 197.439 g/mol | chempirical lib | |
| Boiling Point | 275 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(O)C=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H | CAS Common Chemistry |
| InChI Key | InChIKey=GBNHEBQXJVDXSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C | CAS Common Chemistry |
| Name | 3,4,5-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 | 3.3524000000000003 | 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
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Cl3O.
