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3-Aminobenzophenone
CAS: 2835-78-1 | C13H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2835-78-1
Molecular Formula:
C13H11NO
Molecular Mass:
197.24 g/mol
Names and Synonyms:
3-Aminobenzophenone
Methanone, (3-aminophenyl)phenyl-
Benzophenone, 3-amino-
(3-Aminophenyl)phenylmethanone
m-Aminobenzophenone
3-Benzoylaniline
3-Aminobenzophenone
NSC 86511
3-Phenylcarbonylaniline
Identifiers:
SMILES:
Nc1cccc(C(=O)c2ccccc2)c1
InChI:
InChI=1S/C13H11NO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H,14H2
Key Properties
Melting Point
86 °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 | 197.24 g/mol | CAS Common Chemistry |
| 197.23700000000002 g/mol | RDKit | |
| 197.084063972 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C=2C=CC=C(N)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11NO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FUADXEJBHCKVBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | 3-Aminobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 2.4998000000000005 | RDKit |
| Molar Refractivity | 60.728900000000024 | RDKit |
