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Molecule
2-Aminoacetophenone
CAS: 613-89-8 · C8H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 613-89-8
- Molecular Formula
- C8H9NO
- Molecular Mass
- 135.17 g/mol
Identifiers
CAS Registry Number
613-89-8
SMILES
NCC(=O)c1ccccc1
InChI Key
HEQOJEGTZCTHCF-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2
Names and Synonyms
- 2-Aminoacetophenone Systematic Name
- Ethanone, 2-amino-1-phenyl- Synonym
- Acetophenone, 2-amino- Synonym
- Acetophenone, α-amino- Synonym
- 2-Amino-1-phenylethanone Synonym
- Phenacylamine Synonym
- ω-Aminoacetophenone Synonym
- 2-Aminoacetophenone Synonym
- α-Aminoacetophenone Synonym
- α-Demethylcathinone Synonym
- 2-Oxophenethylamine Synonym
- 1-Phenyl-2-aminoethanone Synonym
- (2-Oxo-2-phenylethyl)amine Synonym
- 2-Oxo-2-phenylethanamine Synonym
- Irgacure 36P Synonym
- IHT 389 Synonym
- 2-Amino-1-phenylethan-1-one Synonym
- Benzoylethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.17 g/mol | CAS Common Chemistry |
| 135.16599999999997 g/mol | RDKit | |
| 135.166 g/mol | RDKit | |
| Boiling Point | 251 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HEQOJEGTZCTHCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20 °C | CAS Common Chemistry |
| Name | 2-Aminoacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.828 | RDKit |
| Molar Refractivity | 39.82690000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 135.068413908 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 |
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200 ppm
180
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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 = 135.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO.
