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Molecule
Ethanone, 1-(2-Aminophenyl)-, Hydrochloride (1:1)
CAS: 25384-14-9 · C8H10ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25384-14-9
- Molecular Formula
- C8H10ClNO
- Molecular Mass
- 171.63 g/mol
Identifiers
CAS Registry Number
25384-14-9
SMILES
CC(=O)c1ccccc1N.Cl
InChI Key
APTPPYQXBFFQHZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO.ClH/c1-6(10)7-4-2-3-5-8(7)9;/h2-5H,9H2,1H3;1H
Names and Synonyms
- Ethanone, 1-(2-Aminophenyl)-, Hydrochloride (1:1) Synonym
- Ethanone, 1-(2-aminophenyl)-, hydrochloride (1:1) Synonym
- Acetophenone, 2′-amino-, hydrochloride Synonym
- Ethanone, 1-(2-aminophenyl)-, hydrochloride Synonym
- o-Aminoacetophenone hydrochloride Synonym
- 2′-Aminoacetophenone hydrochloride Synonym
- 1-(2-Aminophenyl)ethanone hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.63 g/mol | CAS Common Chemistry |
| 171.62699999999995 g/mol | RDKit | |
| 171.627 g/mol | RDKit | |
| 171.624 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(C=1C=CC=CC1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO.ClH/c1-6(10)7-4-2-3-5-8(7)9;/h2-5H,9H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=APTPPYQXBFFQHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 264-265 °C | CAS Common Chemistry |
| Name | Ethanone, 1-(2-aminophenyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 1.8932000000000002 | RDKit |
| 1.8932 | RDKit | |
| 1.91 | chempirical lib | |
| Molar Refractivity | 48.10690000000002 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
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
