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Molecule
2′-Aminoacetophenone
CAS: 551-93-9 · C8H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 551-93-9
- Molecular Formula
- C8H9NO
- Molecular Mass
- 135.17 g/mol
Identifiers
CAS Registry Number
551-93-9
SMILES
CC(=O)c1ccccc1N
InChI Key
GTDQGKWDWVUKTI-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
Names and Synonyms
- 2′-Aminoacetophenone Systematic Name
- Ethanone, 1-(2-aminophenyl)- Synonym
- Acetophenone, 2′-amino- Synonym
- Acetophenone, o-amino- Synonym
- 1-(2-Aminophenyl)ethanone Synonym
- o-Aminoacetophenone Synonym
- 2′-Aminoacetophenone Synonym
- o-Aminoacetylbenzene Synonym
- 2-Acetylaniline Synonym
- o-Aminophenyl methyl ketone Synonym
- 1-Acetyl-2-aminobenzene Synonym
- o-Acetylaniline Synonym
- 2-Aminophenyl methyl ketone Synonym
- 2-Acetylphenylamine Synonym
- Methyl 2-aminophenyl ketone Synonym
- 2-(Methylcarbonyl)benzenamine Synonym
- NSC 8820 Synonym
- 1-(2-Aminophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.17 g/mol | CAS Common Chemistry |
| 135.16599999999994 g/mol | RDKit | |
| 135.166 g/mol | RDKit | |
| Boiling Point | 85-90 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GTDQGKWDWVUKTI-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 | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 1.4714 | RDKit |
| Molar Refractivity | 40.85890000000001 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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1
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200 ppm
180
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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.
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.
