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Molecule
2-Nitrophenyl Phenyl Sulfide
CAS: 4171-83-9 · C12H9NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4171-83-9
- Molecular Formula
- C12H9NO2S
- Molecular Mass
- 231.28 g/mol
Identifiers
CAS Registry Number
4171-83-9
SMILES
O=[N+]([O-])c1ccccc1Sc1ccccc1
InChI Key
ZPWNCSAEXUDWTN-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO2S/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H
Names and Synonyms
- 2-Nitrophenyl Phenyl Sulfide Systematic Name
- Benzene, 1-nitro-2-(phenylthio)- Synonym
- Sulfide, o-nitrophenyl phenyl Synonym
- 1-Nitro-2-(phenylthio)benzene Synonym
- 2-Nitrodiphenyl sulfide Synonym
- 2-Nitrophenyl phenyl sulfide Synonym
- o-Nitrophenyl phenyl sulfide Synonym
- 2-Nitrophenyl phenyl thioether Synonym
- NSC 408025 Synonym
- NSC 633005 Synonym
- 1-Nitro-2-phenylsulfanylbenzene Synonym
- (2-Nitrophenyl)(phenyl)sulfane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.28 g/mol | CAS Common Chemistry |
| 231.27599999999998 g/mol | RDKit | |
| 231.276 g/mol | RDKit | |
| 233.162 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1SC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO2S/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=ZPWNCSAEXUDWTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | 2-Nitrophenyl phenyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 3.746000000000002 | RDKit |
| 3.746 | RDKit | |
| Molar Refractivity | 63.661400000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 231.035399528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 231.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NO2S.
