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Benzenamine, 3-(1,2,2-Trichloroethenyl)-, Hydrochloride (1:1)
CAS: 81972-27-2 | C8H7Cl4N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81972-27-2
Molecular Formula:
C8H7Cl4N
Molecular Mass:
258.96 g/mol
Names and Synonyms:
Benzenamine, 3-(1,2,2-Trichloroethenyl)-, Hydrochloride (1:1)
Benzenamine, 3-(1,2,2-trichloroethenyl)-, hydrochloride (1:1)
Benzenamine, 3-(trichloroethenyl)-, hydrochloride
3-(1,2,2-Trichlorovinyl)aniline hydrochloride
Identifiers:
SMILES:
Cl.Nc1cccc(C(Cl)=C(Cl)Cl)c1
InChI:
InChI=1S/C8H6Cl3N.ClH/c9-7(8(10)11)5-2-1-3-6(12)4-5;/h1-4H,12H2;1H
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 | 258.96 g/mol | CAS Common Chemistry |
| 258.96299999999997 g/mol | RDKit | |
| 256.933259944 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC(Cl)=C(Cl)C=1C=CC=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl3N.ClH/c9-7(8(10)11)5-2-1-3-6(12)4-5;/h1-4H,12H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=RXKNTFGQXQGYDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenamine, 3-(1,2,2-trichloroethenyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 4.0331 | RDKit |
| Molar Refractivity | 62.581400000000016 | RDKit |
