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Molecule
[1,1′-Biphenyl]-4,4′-Diamine Hydrochloride (1:2)
CAS: 531-85-1 · C12H14Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 531-85-1
- Molecular Formula
- C12H14Cl2N2
- Molecular Mass
- 257.16 g/mol
Identifiers
CAS Registry Number
531-85-1
SMILES
Cl.Cl.Nc1ccc(-c2ccc(N)cc2)cc1
InChI Key
RUAXWVDEYJEWRY-UHFFFAOYSA-N
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
Names and Synonyms
- [1,1′-Biphenyl]-4,4′-Diamine Hydrochloride (1:2) Synonym
- [1,1′-Biphenyl]-4,4′-diamine, hydrochloride (1:2) Synonym
- Benzidine, dihydrochloride Synonym
- [1,1′-Biphenyl]-4,4′-diamine, dihydrochloride Synonym
- [1,1′-Biphenyl]-4,4′-diamine hydrochloride (1:2) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.16 g/mol | CAS Common Chemistry |
| 257.164 g/mol | RDKit | |
| 257.158 g/mol | chempirical lib | |
| 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 |
| 3.3616 | RDKit | |
| 3.2 | chempirical lib | |
| Molar Refractivity | 75.19880000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 256.053403808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 257.16 g/mol. Edit any field — others recompute live.
