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Molecule
2,5-Dichlorobenzeneethanamine
CAS: 56133-86-9 · C8H9Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56133-86-9
- Molecular Formula
- C8H9Cl2N
- Molecular Mass
- 190.07 g/mol
Identifiers
CAS Registry Number
56133-86-9
SMILES
NCCc1cc(Cl)ccc1Cl
InChI Key
KSKAHYBZLQUACF-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Cl2N/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3-4,11H2
Names and Synonyms
- 2,5-Dichlorobenzeneethanamine Synonym
- Benzeneethanamine, 2,5-dichloro- Synonym
- Phenethylamine, 2,5-dichloro- Synonym
- 2,5-Dichlorobenzeneethanamine Synonym
- 2,5-Dichlorophenylethylamine Synonym
- 2,5-Dichlorophenethylamine Synonym
- 2-(2,5-Dichlorophenyl)ethanamine Synonym
- 2-(2,5-Dichlorophenyl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.07 g/mol | CAS Common Chemistry |
| 190.073 g/mol | RDKit | |
| 190.067 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 189.011204648 g/mol | RDKit |
| Boiling Point | 132-134 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 190.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9Cl2N.
