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Molecule
3,3′-Dihydroxy-4,4′-Diaminobiphenyl
CAS: 2373-98-0 · C12H12N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2373-98-0
- Molecular Formula
- C12H12N2O2
- Molecular Mass
- 216.24 g/mol
Identifiers
CAS Registry Number
2373-98-0
SMILES
Nc1ccc(-c2ccc(N)c(O)c2)cc1O
InChI Key
ZGDMDBHLKNQPSD-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O2/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6,15-16H,13-14H2
Names and Synonyms
- 3,3′-Dihydroxy-4,4′-Diaminobiphenyl Systematic Name
- [1,1′-Biphenyl]-3,3′-diol, 4,4′-diamino- Synonym
- 3,3′-Biphenyldiol, 4,4′-diamino- Synonym
- m,m′-Biphenol, 6,6′-diamino- Synonym
- 4,4′-Diamino[1,1′-biphenyl]-3,3′-diol Synonym
- 3,3′-Dihydroxybenzidine Synonym
- [1,1′-Biphenyl]-4,4′-diamine, 3,3′-dihydroxy- Synonym
- 3,3′-Dihydroxy-4,4′-diaminobiphenyl Synonym
- HAB (diol) Synonym
- 4,4′-Diamino-3,3′-dihydroxybiphenyl Synonym
- 4,4′-Diaminobiphenyl-3,3′-diol Synonym
- 2-Amino-5-(4-amino-3-hydroxyphenyl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.24 g/mol | CAS Common Chemistry |
| 216.23999999999998 g/mol | RDKit | |
| Canonical SMILES | OC=1C=C(C=CC1N)C2=CC=C(N)C(O)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O2/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6,15-16H,13-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZGDMDBHLKNQPSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225 °C (decomp) | CAS Common Chemistry |
| Name | 3,3′-Dihydroxy-4,4′-diaminobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.5 Ų | RDKit |
| LogP | 1.9292000000000002 | RDKit |
| 1.9292 | RDKit | |
| Molar Refractivity | 64.03240000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.089877624 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 |
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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 = 216.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2O2.
