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Molecule
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
Identifiers
CAS Registry Number
101-59-7
SMILES
Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChI Key
ZBPKGHOGUVVDLF-UHFFFAOYSA-N
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
Names and Synonyms
- 4-[(4-Nitrophenyl)Thio]Benzenamine Systematic Name
- Benzenamine, 4-[(4-nitrophenyl)thio]- Synonym
- Aniline, p-[(p-nitrophenyl)thio]- Synonym
- Aniline, p-(p-nitrophenylmercapto)- Synonym
- 4-[(4-Nitrophenyl)thio]benzenamine Synonym
- p-[(p-Nitrophenyl)thio]aniline Synonym
- 4-Amino-4′-nitrodiphenyl sulfide Synonym
- p-Aminophenyl p-nitrophenyl sulfide Synonym
- 4-Nitro-4′-aminophenyl sulfide Synonym
- 4-Aminophenyl 4-nitrophenyl sulfide Synonym
- 4′-Nitro-4-aminodiphenyl sulfide Synonym
- 4-(4-Nitrophenylthio)aniline Synonym
- NSC 23568 Synonym
- 4-(p-Nitrophenylthio)aniline Synonym
- BI 2A7 Synonym
- 4-[(4-Nitrophenyl)sulfanyl]aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.29 g/mol | CAS Common Chemistry |
| 246.29100000000003 g/mol | RDKit | |
| 246.291 g/mol | RDKit | |
| 248.177 g/mol | chempirical lib | |
| 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 |
| 64.32 Ų | chempirical lib | |
| LogP | 3.3282000000000016 | RDKit |
| 3.3282 | RDKit | |
| Molar Refractivity | 68.0738 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 246.04629856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 246.29 g/mol. Edit any field — others recompute live.
