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4-Aminophenyl Disulfide
CAS: 722-27-0 | C12H12N2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
722-27-0
Molecular Formula:
C12H12N2S2
Molecular Mass:
248.38 g/mol
Names and Synonyms:
4-Aminophenyl Disulfide
Benzenamine, 4,4′-dithiobis-
Aniline, 4,4′-dithiodi-
Aniline, p,p′-dithiobis-
4,4′-Dithiobis[benzenamine]
Bis(4-aminophenyl) disulfide
4,4′-Dithiodianiline
Bis(p-aminophenyl) disulfide
Bis(p-aniline)disulfide
4,4′-Dithiobisaniline
p,p′-Diaminodiphenyl disulfide
4,4′-Diaminodiphenyl disulfide
p,p′-Dithiobisaniline
4,4′-Diaminophenyl disulfide
Dithiobis[4-aminobenzene]
VTI 8
4-Aminophenyl disulfide
p-Aminophenyl disulfide
NSC 62984
NSC 677451
Di(4-aminophenyl) disulfide
4,4′-Disulfanediyldianiline
DTDA
Identifiers:
SMILES:
Nc1ccc(SSc2ccc(N)cc2)cc1
InChI:
InChI=1S/C12H12N2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2
Key Properties
Melting Point
76-77 °C
CAS Common Chemistry
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 | 248.38 g/mol | CAS Common Chemistry |
| 248.37600000000003 g/mol | RDKit | |
| 248.044190384 g/mol | RDKit | |
| Canonical SMILES | S(SC1=CC=C(N)C=C1)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MERLDGDYUMSLAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-77 °C | CAS Common Chemistry |
| Name | 4-Aminophenyl disulfide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 3.650400000000001 | RDKit |
| Molar Refractivity | 73.42280000000001 | RDKit |
