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Molecule
3,3′-Diaminobenzophenone
CAS: 611-79-0 · C13H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 611-79-0
- Molecular Formula
- C13H12N2O
- Molecular Mass
- 212.25 g/mol
Identifiers
CAS Registry Number
611-79-0
SMILES
Nc1cccc(C(=O)c2cccc(N)c2)c1
InChI Key
TUQQUUXMCKXGDI-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N2O/c14-11-5-1-3-9(7-11)13(16)10-4-2-6-12(15)8-10/h1-8H,14-15H2
Names and Synonyms
- 3,3′-Diaminobenzophenone Systematic Name
- Methanone, bis(3-aminophenyl)- Synonym
- Benzophenone, 3,3′-diamino- Synonym
- Bis(3-aminophenyl)methanone Synonym
- 3,3′-Diaminobenzophenone Synonym
- m,m′-Diaminobenzophenone Synonym
- DABP Synonym
- NSC 113058 Synonym
- 3,3′-Diaminodiphenylketone 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=C(N)C1)C=2C=CC=C(N)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N2O/c14-11-5-1-3-9(7-11)13(16)10-4-2-6-12(15)8-10/h1-8H,14-15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TUQQUUXMCKXGDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173.5 °C | CAS Common Chemistry |
| Name | 3,3′-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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 212.094963004 g/mol | RDKit |
| Boiling Point | 285 °C @ 11 Torr | CAS Common Chemistry |
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
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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 = 212.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12N2O.
