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Molecule
[1,1′-Biphenyl]-4,4′-Diamine, 3,3′-Dimethyl-, Hydrochloride (1:2)
CAS: 612-82-8 · C14H18Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 612-82-8
- Molecular Formula
- C14H18Cl2N2
- Molecular Mass
- 285.22 g/mol
Identifiers
CAS Registry Number
612-82-8
SMILES
Cc1cc(-c2ccc(N)c(C)c2)ccc1N.Cl.Cl
InChI Key
LUKPNZHXJRJBAN-UHFFFAOYSA-N
InChI
InChI=1S/C14H16N2.2ClH/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12;;/h3-8H,15-16H2,1-2H3;2*1H
Names and Synonyms
- [1,1′-Biphenyl]-4,4′-Diamine, 3,3′-Dimethyl-, Hydrochloride (1:2) Systematic Name
- [1,1′-Biphenyl]-4,4′-diamine, 3,3′-dimethyl-, hydrochloride (1:2) Synonym
- Benzidine, 3,3′-dimethyl-, dihydrochloride Synonym
- [1,1′-Biphenyl]-4,4′-diamine, 3,3′-dimethyl-, dihydrochloride Synonym
- 3,3′-Dimethylbenzidine dihydrochloride Synonym
- o-Tolidine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.22 g/mol | CAS Common Chemistry |
| 285.218 g/mol | RDKit | |
| 285.212 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NC=1C=CC(=CC1C)C2=CC=C(N)C(=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H16N2.2ClH/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12;;/h3-8H,15-16H2,1-2H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=LUKPNZHXJRJBAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-4,4′-diamine, 3,3′-dimethyl-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 3.978440000000002 | RDKit |
| 3.9784 | RDKit | |
| 3.98 | chempirical lib | |
| Molar Refractivity | 84.67280000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 284.084703936 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 |
|---|
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 = 285.22 g/mol. Edit any field — others recompute live.
