Back to Search
Molecule
Tcpy
CAS: 6515-38-4 · C5H2Cl3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6515-38-4
- Molecular Formula
- C5H2Cl3NO
- Molecular Mass
- 198.44 g/mol
Identifiers
CAS Registry Number
6515-38-4
SMILES
Oc1nc(Cl)c(Cl)cc1Cl
InChI Key
WCYYAQFQZQEUEN-UHFFFAOYSA-N
InChI
InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10)
Names and Synonyms
- Tcpy Synonym
- 2(1H)-Pyridinone, 3,5,6-trichloro- Synonym
- 2(1H)-Pyridone, 3,5,6-trichloro- Synonym
- 2-Pyridinol, 3,5,6-trichloro- Synonym
- 3,5,6-Trichloro-2(1H)-pyridinone Synonym
- 2-Hydroxy-3,5,6-trichloropyridine Synonym
- 3,5,6-Trichloro-2-hydroxypyridine Synonym
- 3,5,6-Trichloro-2-pyridinol Synonym
- 3,5,6-Trichloropyridine-2-ol Synonym
- 2,3,5-Trichloro-6-hydroxypyridine Synonym
- TCP Synonym
- 2-Hydroxyl-3,5,6-trichloropyridine Synonym
- 3,5,6-Trichloro-1H-pyridin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.44 g/mol | CAS Common Chemistry |
| 198.436 g/mol | RDKit | |
| 198.427 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/TCPy | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(Cl)=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WCYYAQFQZQEUEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C | CAS Common Chemistry |
| Name | 3,5,6-Trichloro-2-pyridinol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 2.7474 | RDKit |
| Molar Refractivity | 40.93180000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 196.920196724 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
Convert
Quick conversion
MW = 198.44 g/mol. Edit any field — others recompute live.
