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Molecule
3,3′,5,5′-Tetramethylbenzidine Dihydrochloride
CAS: 64285-73-0 · C16H22Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64285-73-0
- Molecular Formula
- C16H22Cl2N2
- Molecular Mass
- 313.27 g/mol
Identifiers
CAS Registry Number
64285-73-0
SMILES
Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N.Cl.Cl
InChI Key
NYNRGZULARUZCC-UHFFFAOYSA-N
InChI
InChI=1S/C16H20N2.2ClH/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14;;/h5-8H,17-18H2,1-4H3;2*1H
Names and Synonyms
- 3,3′,5,5′-Tetramethylbenzidine Dihydrochloride Systematic Name
- [1,1′-Biphenyl]-4,4′-diamine, 3,3′,5,5′-tetramethyl-, dihydrochloride Synonym
- TMBZ-HCl Synonym
- TMB Synonym
- [1,1′-Biphenyl]-4,4′-diamine, 3,3′,5,5′-tetramethyl-, hydrochloride (1:2) Synonym
- 3,3′,5,5′-Tetramethylbenzidine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.27 g/mol | CAS Common Chemistry |
| 313.272 g/mol | RDKit | |
| 313.266 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NC=1C(=CC(=CC1C)C=2C=C(C(N)=C(C2)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2.2ClH/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14;;/h5-8H,17-18H2,1-4H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=NYNRGZULARUZCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3′,5,5′-Tetramethylbenzidine dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 4.595280000000003 | RDKit |
| 4.5953 | RDKit | |
| 4.76 | chempirical lib | |
| Molar Refractivity | 94.14680000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 312.116004064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 313.27 g/mol. Edit any field — others recompute live.
