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Molecule
P-Phenylenediamine
CAS: 106-50-3 · C6H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-50-3
- Molecular Formula
- C6H8N2
- Molecular Mass
- 108.14 g/mol
Identifiers
CAS Registry Number
106-50-3
SMILES
Nc1ccc(N)cc1
InChI Key
CBCKQZAAMUWICA-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2
Names and Synonyms
- P-Phenylenediamine Synonym
- 1,4-Benzenediamine Synonym
- p-Phenylenediamine Synonym
- C.I. 76060 Synonym
- BASF Ursol D Synonym
- Benzofur D Synonym
- C.I. Developer 13 Synonym
- C.I. Oxidation Base 10 Synonym
- Developer PF Synonym
- p-Diaminobenzene Synonym
- Durafur Black R Synonym
- Fouramine D Synonym
- Fourrine D Synonym
- Fourrine 1 Synonym
- Fur Black 41867 Synonym
- Fur Brown 41866 Synonym
- Furro D Synonym
- Fur Yellow Synonym
- Futramine D Synonym
- Nako H Synonym
- Orsin Synonym
- Pelagol D Synonym
- Pelagol DR Synonym
- Pelagol Grey D Synonym
- Peltol D Synonym
- Renal PF Synonym
- Tertral D Synonym
- Ursol D Synonym
- Zoba Black D Synonym
- 4-Aminoaniline Synonym
- p-Aminoaniline Synonym
- p-Benzenediamine Synonym
- 1,4-Diaminobenzene Synonym
- 1,4-Phenylenediamine Synonym
- 1,4-Diaminobenzol Synonym
- PPD Synonym
- Black for Fur D Synonym
- Rodol DJ Synonym
- NSC 4777 Synonym
- (4-Aminophenyl)amine Synonym
- Rodol D Synonym
- 4-Phenylenediamine Synonym
- Paramine Synonym
- PDA Synonym
- pPDA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.14 g/mol | CAS Common Chemistry |
| 108.144 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/P-Phenylenediamine | CAS Common Chemistry |
| Boiling Point | 267 °C | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CBCKQZAAMUWICA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-147 °C | CAS Common Chemistry |
| Name | p-Phenylenediamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 0.8510000000000002 | RDKit |
| 0.851 | RDKit | |
| Molar Refractivity | 35.2668 cm³/mol | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 108.06874825599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 108.14 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2.
