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Molecule
2,3,5,6-Tetrachloroaniline
CAS: 3481-20-7 · C6H3Cl4N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3481-20-7
- Molecular Formula
- C6H3Cl4N
- Molecular Mass
- 230.91 g/mol
Identifiers
CAS Registry Number
3481-20-7
SMILES
Nc1c(Cl)c(Cl)cc(Cl)c1Cl
InChI Key
YTDHEFNWWHSXSU-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl4N/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,11H2
Names and Synonyms
- 2,3,5,6-Tetrachloroaniline Synonym
- Benzenamine, 2,3,5,6-tetrachloro- Synonym
- Aniline, 2,3,5,6-tetrachloro- Synonym
- 2,3,5,6-Tetrachlorobenzenamine Synonym
- 2,3,5,6-Tetrachloroaniline Synonym
- NSC 29028 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.91 g/mol | CAS Common Chemistry |
| 230.90900000000002 g/mol | RDKit | |
| 230.909 g/mol | RDKit | |
| 230.897 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(Cl)C(Cl)=C(N)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl4N/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YTDHEFNWWHSXSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-108 °C | CAS Common Chemistry |
| Name | 2,3,5,6-Tetrachloroaniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.8823999999999996 | RDKit |
| 3.8824 | RDKit | |
| Molar Refractivity | 50.894400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 228.901959816 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 = 230.91 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Cl4N.
