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Molecule
2-(2-Chlorophenyl)Ethylamine
CAS: 13078-80-3 · C8H10ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13078-80-3
- Molecular Formula
- C8H10ClN
- Molecular Mass
- 155.63 g/mol
Identifiers
CAS Registry Number
13078-80-3
SMILES
NCCc1ccccc1Cl
InChI Key
RZBOMSOHMOVUES-UHFFFAOYSA-N
InChI
InChI=1S/C8H10ClN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5-6,10H2
Names and Synonyms
- 2-(2-Chlorophenyl)Ethylamine Systematic Name
- Benzeneethanamine, 2-chloro- Synonym
- Phenethylamine, o-chloro- Synonym
- 2-Chlorobenzeneethanamine Synonym
- o-Chlorophenethylamine Synonym
- o-Chlorophenylethylamine Synonym
- 2-(2-Chlorophenyl)ethylamine Synonym
- 2-Chlorophenethylamine Synonym
- 2-(2-Aminoethyl)chlorobenzene Synonym
- 2-(2-Chlorophenyl)ethanamine Synonym
- 2-(2-Chlorophenyl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.63 g/mol | CAS Common Chemistry |
| 155.62799999999996 g/mol | RDKit | |
| 155.628 g/mol | RDKit | |
| 155.625 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 155.050177 g/mol | RDKit |
| Boiling Point | 128 °C @ 23-26 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 155.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10ClN.
