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Molecule
2-Aminoacetophenone Hydrochloride
CAS: 5468-37-1 · C8H10ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5468-37-1
- Molecular Formula
- C8H10ClNO
- Molecular Mass
- 171.63 g/mol
Identifiers
CAS Registry Number
5468-37-1
SMILES
Cl.NCC(=O)c1ccccc1
InChI Key
CVXGFPPAIUELDV-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h1-5H,6,9H2;1H
Names and Synonyms
- 2-Aminoacetophenone Hydrochloride Systematic Name
- Ethanone, 2-amino-1-phenyl-, hydrochloride (1:1) Synonym
- Ethanone, 2-amino-1-phenyl-, hydrochloride Synonym
- Acetophenone, 2-amino-, hydrochloride Synonym
- Phenacylamine hydrochloride Synonym
- α-Aminoacetophenone hydrochloride Synonym
- 2-Aminoacetophenone hydrochloride Synonym
- 2-Amino-1-phenyl-1-ethanone hydrochloride Synonym
- 2-Amino-1-phenylethanone hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.63 g/mol | CAS Common Chemistry |
| 171.627 g/mol | RDKit | |
| 171.624 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(C=1C=CC=CC1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h1-5H,6,9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=CVXGFPPAIUELDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183-184 °C | CAS Common Chemistry |
| Name | 2-Aminoacetophenone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.2498 | RDKit |
| Molar Refractivity | 47.07490000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 171.04509162 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 171.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10ClNO.
