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Molecule
Diphenylbenzidine
CAS: 531-91-9 · C24H20N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 531-91-9
- Molecular Formula
- C24H20N2
- Molecular Mass
- 336.44 g/mol
Identifiers
CAS Registry Number
531-91-9
SMILES
c1ccc(Nc2ccc(-c3ccc(Nc4ccccc4)cc3)cc2)cc1
InChI Key
FDRNXKXKFNHNCA-UHFFFAOYSA-N
InChI
InChI=1S/C24H20N2/c1-3-7-21(8-4-1)25-23-15-11-19(12-16-23)20-13-17-24(18-14-20)26-22-9-5-2-6-10-22/h1-18,25-26H
Names and Synonyms
- Diphenylbenzidine Synonym
- [1,1′-Biphenyl]-4,4′-diamine, N4,N4′-diphenyl- Synonym
- Benzidine, N,N′-diphenyl- Synonym
- [1,1′-Biphenyl]-4,4′-diamine, N,N′-diphenyl- Synonym
- N,N′-Diphenylbenzidine Synonym
- Diphenylbenzidine Synonym
- N,N′-Diphenyl-[1,1′-biphenyl]-4,4′-diamine Synonym
- N,N′-Diphenyl-p,p′-biphenylenediamine Synonym
- NSC 4310 Synonym
- 4,4′-Bis(phenylamino)-1,1′-biphenyl Synonym
- 4,4′-Bis(phenylamino)biphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.44 g/mol | CAS Common Chemistry |
| 336.43800000000005 g/mol | RDKit | |
| 336.438 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)NC=2C=CC(=CC2)C3=CC=C(C=C3)NC=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H20N2/c1-3-7-21(8-4-1)25-23-15-11-19(12-16-23)20-13-17-24(18-14-20)26-22-9-5-2-6-10-22/h1-18,25-26H | CAS Common Chemistry |
| InChI Key | InChIKey=FDRNXKXKFNHNCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 247 °C | CAS Common Chemistry |
| Name | Diphenylbenzidine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 24.06 Ų | RDKit |
| LogP | 6.840800000000004 | RDKit |
| 6.8408 | RDKit | |
| Molar Refractivity | 111.32740000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 336.16264864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 336.44 g/mol. Edit any field — others recompute live.
