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Molecule
2,4,5-Trichloroaniline
CAS: 636-30-6 · C6H4Cl3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 636-30-6
- Molecular Formula
- C6H4Cl3N
- Molecular Mass
- 196.46 g/mol
Identifiers
CAS Registry Number
636-30-6
SMILES
Nc1cc(Cl)c(Cl)cc1Cl
InChI Key
GUMCAKKKNKYFEB-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2
Names and Synonyms
- 2,4,5-Trichloroaniline Systematic Name
- Benzenamine, 2,4,5-trichloro- Synonym
- Aniline, 2,4,5-trichloro- Synonym
- 2,4,5-Trichlorobenzenamine Synonym
- 2,4,5-Trichloroaniline Synonym
- 2,4,5-Trichloraniline Synonym
- NSC 64139 Synonym
- 2,4,5-Trichloro-phenylamine Synonym
- Benzenamine, 2,4,5-trichloro-3-fluoro- 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 | |
| Boiling Point | 270 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(Cl)C(N)=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GUMCAKKKNKYFEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96.5 °C | CAS Common Chemistry |
| Name | 2,4,5-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 |
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 = 196.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4Cl3N.
