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4,4′-Diaminobenzophenone
CAS: 611-98-3 | C13H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
611-98-3
Molecular Formula:
C13H12N2O
Molecular Mass:
212.25 g/mol
Names and Synonyms:
4,4′-Diaminobenzophenone
Methanone, bis(4-aminophenyl)-
Benzophenone, 4,4′-diamino-
Bis(4-aminophenyl)methanone
4,4′-Diaminobenzophenone
p,p′-Diaminobenzophenone
4,4′-Carbonyldianiline
4,4′-Diaminodiphenyl ketone
NSC 6096
4,4′-Bis-aminobenzophenone
Bis(4-aminophenyl) ketone
Identifiers:
SMILES:
Nc1ccc(C(=O)c2ccc(N)cc2)cc1
InChI:
InChI=1S/C13H12N2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,14-15H2
Key Properties
Melting Point
241 °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 | 212.25 g/mol | CAS Common Chemistry |
| 212.252 g/mol | RDKit | |
| 212.094963004 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(N)C=C1)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,14-15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZLSMCQSGRWNEGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 241 °C | CAS Common Chemistry |
| Name | 4,4′-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 | 2.082 | RDKit |
| Molar Refractivity | 65.14130000000002 | RDKit |
