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4-[(4-Nitrophenyl)Thio]Benzenamine
CAS: 101-59-7 | C12H10N2O2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
101-59-7
Molecular Formula:
C12H10N2O2S
Molecular Mass:
246.29 g/mol
Names and Synonyms:
4-[(4-Nitrophenyl)Thio]Benzenamine
Benzenamine, 4-[(4-nitrophenyl)thio]-
Aniline, p-[(p-nitrophenyl)thio]-
Aniline, p-(p-nitrophenylmercapto)-
4-[(4-Nitrophenyl)thio]benzenamine
p-[(p-Nitrophenyl)thio]aniline
4-Amino-4′-nitrodiphenyl sulfide
p-Aminophenyl p-nitrophenyl sulfide
4-Nitro-4′-aminophenyl sulfide
4-Aminophenyl 4-nitrophenyl sulfide
4′-Nitro-4-aminodiphenyl sulfide
4-(4-Nitrophenylthio)aniline
NSC 23568
4-(p-Nitrophenylthio)aniline
BI 2A7
4-[(4-Nitrophenyl)sulfanyl]aniline
Identifiers:
SMILES:
Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChI:
InChI=1S/C12H10N2O2S/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H,13H2
Key Properties
Melting Point
143 °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 | 246.29 g/mol | CAS Common Chemistry |
| 246.29100000000003 g/mol | RDKit | |
| 246.04629856 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(SC2=CC=C(N)C=C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N2O2S/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBPKGHOGUVVDLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143 °C | CAS Common Chemistry |
| Name | 4-[(4-Nitrophenyl)thio]benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| LogP | 3.3282000000000016 | RDKit |
| Molar Refractivity | 68.0738 | RDKit |
