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2-(2-Chlorophenyl)Ethylamine
CAS: 13078-80-3 | C8H10ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13078-80-3
Molecular Formula:
C8H10ClN
Molecular Mass:
155.63 g/mol
Names and Synonyms:
2-(2-Chlorophenyl)Ethylamine
Benzeneethanamine, 2-chloro-
Phenethylamine, o-chloro-
2-Chlorobenzeneethanamine
o-Chlorophenethylamine
o-Chlorophenylethylamine
2-(2-Chlorophenyl)ethylamine
2-Chlorophenethylamine
2-(2-Aminoethyl)chlorobenzene
2-(2-Chlorophenyl)ethanamine
2-(2-Chlorophenyl)ethan-1-amine
Identifiers:
SMILES:
NCCc1ccccc1Cl
InChI:
InChI=1S/C8H10ClN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5-6,10H2
Key Properties
Boiling Point
128 °C @ Press: 23-26 Torr
CAS Common Chemistry
Melting Point
145 °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 | 155.63 g/mol | CAS Common Chemistry |
| 155.62799999999996 g/mol | RDKit | |
| 155.050177 g/mol | RDKit | |
| Boiling Point | 128 °C @ Press: 23-26 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1CCN | CAS Common Chemistry |
| InChI | InChI=1S/C8H10ClN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5-6,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RZBOMSOHMOVUES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | 2-(2-Chlorophenyl)ethylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.8412 | RDKit |
| Molar Refractivity | 44.210400000000014 | RDKit |
