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[1,1′-Biphenyl]-4,4′-Diamine Hydrochloride (1:2)
CAS: 531-85-1 | C12H14Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
531-85-1
Molecular Formula:
C12H14Cl2N2
Molecular Mass:
257.16 g/mol
Names and Synonyms:
[1,1′-Biphenyl]-4,4′-Diamine Hydrochloride (1:2)
[1,1′-Biphenyl]-4,4′-diamine, hydrochloride (1:2)
Benzidine, dihydrochloride
[1,1′-Biphenyl]-4,4′-diamine, dihydrochloride
[1,1′-Biphenyl]-4,4′-diamine hydrochloride (1:2)
Identifiers:
SMILES:
Cl.Cl.Nc1ccc(-c2ccc(N)cc2)cc1
InChI:
InChI=1S/C12H12N2.2ClH/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;;/h1-8H,13-14H2;2*1H
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 | 257.16 g/mol | CAS Common Chemistry |
| 257.164 g/mol | RDKit | |
| 256.053403808 g/mol | RDKit | |
| Canonical SMILES | Cl.NC=1C=CC(=CC1)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2.2ClH/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;;/h1-8H,13-14H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=RUAXWVDEYJEWRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-4,4′-diamine hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.361600000000001 | RDKit |
| Molar Refractivity | 75.19880000000003 | RDKit |
