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Molecule
Ethanone, 2-Amino-1-(4-Chlorophenyl)-, Hydrochloride (1:1)
CAS: 5467-71-0 · C8H9Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5467-71-0
- Molecular Formula
- C8H9Cl2NO
- Molecular Mass
- 206.07 g/mol
Identifiers
CAS Registry Number
5467-71-0
SMILES
Cl.NCC(=O)c1ccc(Cl)cc1
InChI Key
OVKMQHKVUWBLSV-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClNO.ClH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4H,5,10H2;1H
Names and Synonyms
- Ethanone, 2-Amino-1-(4-Chlorophenyl)-, Hydrochloride (1:1) Systematic Name
- Ethanone, 2-amino-1-(4-chlorophenyl)-, hydrochloride (1:1) Synonym
- Acetophenone, 2-amino-4′-chloro-, hydrochloride Synonym
- Ethanone, 2-amino-1-(4-chlorophenyl)-, hydrochloride Synonym
- α-Amino-p-chloroacetophenone hydrochloride Synonym
- 2-Amino-1-(4-chlorophenyl)-1-ethanone hydrochloride Synonym
- α-Amino-4′-chloroacetophenone hydrochloride Synonym
- 2-Amino-1-(4-chlorophenyl)ethanone hydrochloride Synonym
- 2-Amino-4′-chloroacetophenone hydrochloride Synonym
- α-Amino-4-chloroacetophenone hydrochloride Synonym
- p-Chlorophenacylamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.07 g/mol | CAS Common Chemistry |
| 206.072 g/mol | RDKit | |
| 206.066 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(C1=CC=C(Cl)C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClNO.ClH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4H,5,10H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=OVKMQHKVUWBLSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 290 °C | CAS Common Chemistry |
| Name | Ethanone, 2-amino-1-(4-chlorophenyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 1.9032 | RDKit |
| Molar Refractivity | 52.08490000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 205.006119268 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 206.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9Cl2NO.
