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Molecule
1-(2,4-Dichlorophenyl)Ethylamine
CAS: 89981-75-9 · C8H9Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89981-75-9
- Molecular Formula
- C8H9Cl2N
- Molecular Mass
- 190.07 g/mol
Identifiers
CAS Registry Number
89981-75-9
SMILES
CC(N)c1ccc(Cl)cc1Cl
InChI Key
OUVZHZAOWDHBOU-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Cl2N/c1-5(11)7-3-2-6(9)4-8(7)10/h2-5H,11H2,1H3
Names and Synonyms
- 1-(2,4-Dichlorophenyl)Ethylamine Synonym
- Benzenemethanamine, 2,4-dichloro-α-methyl- Synonym
- Benzylamine, 2,4-dichloro-α-methyl- Synonym
- 2,4-Dichloro-α-methylbenzenemethanamine Synonym
- 1-(2,4-Dichlorophenyl)ethylamine Synonym
- 2,4-Dichloro-α-methylbenzylamine Synonym
- 1-(2,4-Dichlorophenyl)ethanamine Synonym
- 1-(2,4-Dichlorophenyl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.07 g/mol | CAS Common Chemistry |
| 190.07299999999998 g/mol | RDKit | |
| 190.073 g/mol | RDKit | |
| 190.067 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C(Cl)=C1)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Cl2N/c1-5(11)7-3-2-6(9)4-8(7)10/h2-5H,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OUVZHZAOWDHBOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2,4-Dichlorophenyl)ethylamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.0131000000000006 | RDKit |
| 3.0131 | RDKit | |
| 2.83 | chempirical lib | |
| Molar Refractivity | 49.06440000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 189.011204648 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 190.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9Cl2N.
