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Molecule
2,4,6-Trichloroaniline
CAS: 634-93-5 · C6H4Cl3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 634-93-5
- Molecular Formula
- C6H4Cl3N
- Molecular Mass
- 196.46 g/mol
Identifiers
CAS Registry Number
634-93-5
SMILES
Nc1c(Cl)cc(Cl)cc1Cl
InChI Key
NATVSFWWYVJTAZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
Names and Synonyms
- 2,4,6-Trichloroaniline Systematic Name
- Benzenamine, 2,4,6-trichloro- Synonym
- Aniline, 2,4,6-trichloro- Synonym
- 2,4,6-Trichlorobenzenamine Synonym
- sym-Trichloroaniline Synonym
- 2,4,6-Trichloroaniline Synonym
- 2,4,6-Trichloraniline Synonym
- NSC 2114 Synonym
- 2,4,6-Trichlorophenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.46 g/mol | CAS Common Chemistry |
| 196.464 g/mol | RDKit | |
| 196.455 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4,6-Trichloroaniline | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(Cl)C(N)=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NATVSFWWYVJTAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78.5 °C | CAS Common Chemistry |
| Name | 2,4,6-Trichloroaniline | 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 | 26.02 Ų | RDKit |
| LogP | 3.229 | RDKit |
| Molar Refractivity | 45.88440000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 194.940932168 g/mol | RDKit |
| Boiling Point | 262 °C @ 746 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 196.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4Cl3N.
