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Molecule
3,3'-Diaminobenzidine
CAS: 91-95-2 · C12H14N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91-95-2
- Molecular Formula
- C12H14N4
- Molecular Mass
- 214.27 g/mol
Identifiers
CAS Registry Number
91-95-2
SMILES
Nc1ccc(-c2ccc(N)c(N)c2)cc1N
InChI Key
HSTOKWSFWGCZMH-UHFFFAOYSA-N
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
Names and Synonyms
- 3,3'-Diaminobenzidine Synonym
- [1,1′-Biphenyl]-3,3′,4,4′-tetramine Synonym
- 3,3′,4,4′-Biphenyltetramine Synonym
- 3,3′-Diaminobenzidine Synonym
- 3,3′,4,4′-Tetraaminodiphenyl Synonym
- 3,3′,4,4′-Tetraaminobiphenyl Synonym
- DAB Synonym
- NSC 76152 Synonym
- Biphenyl-3,3′,4,4′-tetraamine Synonym
- Betazoid DAB Synonym
- 3,4,3′,4′-Tetraaminobiphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.27 g/mol | CAS Common Chemistry |
| 214.27199999999996 g/mol | RDKit | |
| 214.272 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 |
| 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 |
| 1.6824 | RDKit | |
| Molar Refractivity | 69.52759999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 214.12184644799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 214.27 g/mol. Edit any field — others recompute live.
