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3′-Aminoacetophenone
CAS: 99-03-6 | C8H9NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
99-03-6
Molecular Formula:
C8H9NO
Molecular Mass:
135.17 g/mol
Names and Synonyms:
3′-Aminoacetophenone
Ethanone, 1-(3-aminophenyl)-
Acetophenone, 3′-amino-
1-(3-Aminophenyl)ethanone
m-Aminoacetylbenzene
β-Aminoacetophenone
m-Aminoacetophenone
3′-Aminoacetophenone
m-Acetylaniline
3-Acetylaniline
1-Acetyl-3-aminobenzene
3-Acetylphenylamine
NSC 7637
3-Methylcarbonylaniline
1-(3-Aminophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cccc(N)c1
InChI:
InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3
Key Properties
Boiling Point
289.5 °C
CAS Common Chemistry
Melting Point
98.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.17 g/mol | CAS Common Chemistry |
| 135.166 g/mol | RDKit | |
| 135.068413908 g/mol | RDKit | |
| Boiling Point | 289.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=C(N)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CKQHAYFOPRIUOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98.5 °C | CAS Common Chemistry |
| Name | 3′-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 | RDKit |
