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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
Names and Synonyms:
3,4-Diaminobenzophenone
Methanone, (3,4-diaminophenyl)phenyl-
(3,4-Diaminophenyl)phenylmethanone
2-Amino-4-benzoylaniline
4-Benzoyl-o-phenylenediamine
3,4-Diaminobenzophenone
p-Benzoyl-o-phenylenediamine
4-Benzoyl-1,2-benzenediamine
3,4-Benzophenonediamine
4-Benzoyl-1,2-phenylenediamine
1,2-Diamino-4-(phenylcarbonyl)benzene
4-Benzoyl-1,2-diaminobenzene
Identifiers:
SMILES:
Nc1ccc(C(=O)c2ccccc2)cc1N
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
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 | 212.25 g/mol | CAS Common Chemistry |
| 212.252 g/mol | RDKit | |
| 212.094963004 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 |
| Molar Refractivity | 65.14130000000002 | RDKit |
