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Molecule
3-Aminobenzophenone
CAS: 2835-78-1 · C13H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2835-78-1
- Molecular Formula
- C13H11NO
- Molecular Mass
- 197.24 g/mol
Identifiers
CAS Registry Number
2835-78-1
SMILES
Nc1cccc(C(=O)c2ccccc2)c1
InChI Key
FUADXEJBHCKVBN-UHFFFAOYSA-N
InChI
InChI=1S/C13H11NO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H,14H2
Names and Synonyms
- 3-Aminobenzophenone Systematic Name
- Methanone, (3-aminophenyl)phenyl- Synonym
- Benzophenone, 3-amino- Synonym
- (3-Aminophenyl)phenylmethanone Synonym
- m-Aminobenzophenone Synonym
- 3-Benzoylaniline Synonym
- 3-Aminobenzophenone Synonym
- NSC 86511 Synonym
- 3-Phenylcarbonylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.24 g/mol | CAS Common Chemistry |
| 197.23700000000002 g/mol | RDKit | |
| 197.237 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 |
| 2.4998 | RDKit | |
| Molar Refractivity | 60.728900000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 197.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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20
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 = 197.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H11NO.
