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3,4,5-Trichloroaniline
CAS: 634-91-3 | C6H4Cl3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
634-91-3
Molecular Formula:
C6H4Cl3N
Molecular Mass:
196.46 g/mol
Names and Synonyms:
3,4,5-Trichloroaniline
Benzenamine, 3,4,5-trichloro-
Aniline, 3,4,5-trichloro-
3,4,5-Trichlorobenzenamine
3,4,5-Trichloroaniline
NSC 115260
Identifiers:
SMILES:
Nc1cc(Cl)c(Cl)c(Cl)c1
InChI:
InChI=1S/C6H4Cl3N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2
Key Properties
Melting Point
99 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.46 g/mol | CAS Common Chemistry |
| 196.464 g/mol | RDKit | |
| 194.940932168 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=C(N)C=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl3N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XOGYQVITULCUGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99 °C | CAS Common Chemistry |
| Name | 3,4,5-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 | 3.229000000000001 | RDKit |
| Molar Refractivity | 45.88440000000001 | RDKit |
