Back to Search
Molecule
3,4-Diaminobenzophenone
CAS: 39070-63-8 · C13H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39070-63-8
- Molecular Formula
- C13H12N2O
- Molecular Mass
- 212.25 g/mol
Identifiers
CAS Registry Number
39070-63-8
SMILES
Nc1ccc(C(=O)c2ccccc2)cc1N
InChI Key
RXCOGDYOZQGGMK-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N2O/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8H,14-15H2
Names and Synonyms
- 3,4-Diaminobenzophenone Synonym
- Methanone, (3,4-diaminophenyl)phenyl- Synonym
- (3,4-Diaminophenyl)phenylmethanone Synonym
- 2-Amino-4-benzoylaniline Synonym
- 4-Benzoyl-o-phenylenediamine Synonym
- 3,4-Diaminobenzophenone Synonym
- p-Benzoyl-o-phenylenediamine Synonym
- 4-Benzoyl-1,2-benzenediamine Synonym
- 3,4-Benzophenonediamine Synonym
- 4-Benzoyl-1,2-phenylenediamine Synonym
- 1,2-Diamino-4-(phenylcarbonyl)benzene Synonym
- 4-Benzoyl-1,2-diaminobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.25 g/mol | CAS Common Chemistry |
| 212.252 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(N)C(N)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N2O/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8H,14-15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RXCOGDYOZQGGMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Diaminobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.11 Ų | RDKit |
| LogP | 2.0820000000000003 | RDKit |
| 2.082 | RDKit | |
| Molar Refractivity | 65.14130000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 212.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 212.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12N2O.
