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Molecule
3,3′-Dimethoxybenzidine Dihydrochloride
CAS: 20325-40-0 · C14H18Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20325-40-0
- Molecular Formula
- C14H18Cl2N2O2
- Molecular Mass
- 317.22 g/mol
Identifiers
CAS Registry Number
20325-40-0
SMILES
COc1cc(-c2ccc(N)c(OC)c2)ccc1N.Cl.Cl
InChI Key
UXTIAFYTYOEQHV-UHFFFAOYSA-N
InChI
InChI=1S/C14H16N2O2.2ClH/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2;;/h3-8H,15-16H2,1-2H3;2*1H
Names and Synonyms
- 3,3′-Dimethoxybenzidine Dihydrochloride Synonym
- [1,1′-Biphenyl]-4,4′-diamine, 3,3′-dimethoxy-, hydrochloride (1:2) Synonym
- Benzidine, 3,3′-dimethoxy-, dihydrochloride Synonym
- [1,1′-Biphenyl]-4,4′-diamine, 3,3′-dimethoxy-, dihydrochloride Synonym
- 3,3′-Dimethoxybenzidine dihydrochloride Synonym
- C.I. Disperse Black 6 dihydrochloride Synonym
- o-Dianisidine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 317.22 g/mol | CAS Common Chemistry |
| 317.21599999999995 g/mol | RDKit | |
| 317.216 g/mol | RDKit | |
| 317.21 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(C=1C=C(C=CC1N)C2=CC=C(N)C(OC)=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H16N2O2.2ClH/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2;;/h3-8H,15-16H2,1-2H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=UXTIAFYTYOEQHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3′-Dimethoxybenzidine dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.5 Ų | RDKit |
| LogP | 3.378800000000002 | RDKit |
| 3.3788 | RDKit | |
| 3.4 | chempirical lib | |
| Molar Refractivity | 88.30280000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 316.074533176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 317.22 g/mol. Edit any field — others recompute live.
