Back to Search
2,5-Dichlorobenzeneethanamine
CAS: 56133-86-9 | C8H9Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56133-86-9
Molecular Formula:
C8H9Cl2N
Molecular Mass:
190.07 g/mol
Names and Synonyms:
2,5-Dichlorobenzeneethanamine
Benzeneethanamine, 2,5-dichloro-
Phenethylamine, 2,5-dichloro-
2,5-Dichlorobenzeneethanamine
2,5-Dichlorophenylethylamine
2,5-Dichlorophenethylamine
2-(2,5-Dichlorophenyl)ethanamine
2-(2,5-Dichlorophenyl)ethan-1-amine
Identifiers:
SMILES:
NCCc1cc(Cl)ccc1Cl
InChI:
InChI=1S/C8H9Cl2N/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3-4,11H2
Key Properties
Boiling Point
132-134 °C @ Press: 10 Torr
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 | 190.07 g/mol | CAS Common Chemistry |
| 190.073 g/mol | RDKit | |
| 189.011204648 g/mol | RDKit | |
| Boiling Point | 132-134 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(Cl)C(=C1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Cl2N/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3-4,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KSKAHYBZLQUACF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dichlorobenzeneethanamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.4946 | RDKit |
| Molar Refractivity | 49.22040000000002 | RDKit |
