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P-Phenylenediamine
CAS: 106-50-3 | C6H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-50-3
Molecular Formula:
C6H8N2
Molecular Weight:
108.144 g/mol
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
Identifiers:
SMILES:
Nc1ccc(N)cc1
InChI:
InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.144 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.06874825599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.04 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8510000000000002 | RDKit |
| molecular_mass | 108.14 g/mol | Legacy Database |
| density | 1.10 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/P-Phenylenediamine None | Legacy Database |
| cas-boiling-point | 267 °C None | Legacy Database |
| cas-canonical-smile | NC1=CC=C(N)C=C1 None | Legacy Database |
| cas-density | 1.1 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=CBCKQZAAMUWICA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 145-147 °C None | Legacy Database |
| cas-name | p-Phenylenediamine None | Legacy Database |
| wikipedia-name | p-Phenylenediamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.2668 | RDKit |