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3,3'-Diaminobenzidine
CAS: 91-95-2 | C12H14N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91-95-2
Molecular Formula:
C12H14N4
Molecular Mass:
214.27 g/mol
Names and Synonyms:
3,3'-Diaminobenzidine
[1,1′-Biphenyl]-3,3′,4,4′-tetramine
3,3′,4,4′-Biphenyltetramine
3,3′-Diaminobenzidine
3,3′,4,4′-Tetraaminodiphenyl
3,3′,4,4′-Tetraaminobiphenyl
DAB
NSC 76152
Biphenyl-3,3′,4,4′-tetraamine
Betazoid DAB
3,4,3′,4′-Tetraaminobiphenyl
Identifiers:
SMILES:
Nc1ccc(-c2ccc(N)c(N)c2)cc1N
InChI:
InChI=1S/C12H14N4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,13-16H2
Key Properties
Melting Point
178 °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 | 214.27 g/mol | CAS Common Chemistry |
| 214.27199999999996 g/mol | RDKit | |
| 214.12184644799999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,3%27-Diaminobenzidine | CAS Common Chemistry |
| Canonical SMILES | NC=1C=CC(=CC1N)C2=CC=C(N)C(N)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,13-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HSTOKWSFWGCZMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | 3,3′-Diaminobenzidine | CAS Common Chemistry |
| 3,3'-Diaminobenzidine | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 104.08 Ų | RDKit |
| LogP | 1.6824000000000001 | RDKit |
| Molar Refractivity | 69.52759999999999 | RDKit |
