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Molecule
Benzenamine, 3-(1,2,2-Trichloroethenyl)-, Hydrochloride (1:1)
CAS: 81972-27-2 · C8H7Cl4N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81972-27-2
- Molecular Formula
- C8H7Cl4N
- Molecular Mass
- 258.96 g/mol
Identifiers
CAS Registry Number
81972-27-2
SMILES
Cl.Nc1cccc(C(Cl)=C(Cl)Cl)c1
InChI Key
RXKNTFGQXQGYDW-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl3N.ClH/c9-7(8(10)11)5-2-1-3-6(12)4-5;/h1-4H,12H2;1H
Names and Synonyms
- Benzenamine, 3-(1,2,2-Trichloroethenyl)-, Hydrochloride (1:1) Synonym
- Benzenamine, 3-(1,2,2-trichloroethenyl)-, hydrochloride (1:1) Synonym
- Benzenamine, 3-(trichloroethenyl)-, hydrochloride Synonym
- 3-(1,2,2-Trichlorovinyl)aniline hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.96 g/mol | CAS Common Chemistry |
| 258.96299999999997 g/mol | RDKit | |
| 258.963 g/mol | RDKit | |
| 258.951 g/mol | chempirical lib | |
| 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 |
| 3.85 | chempirical lib | |
| Molar Refractivity | 62.581400000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 256.933259944 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.
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MW = 258.96 g/mol. Edit any field — others recompute live.
