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Molecule
4-Nitrophenyl Phenyl Sulfide
CAS: 952-97-6 · C12H9NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 952-97-6
- Molecular Formula
- C12H9NO2S
- Molecular Mass
- 231.28 g/mol
Identifiers
CAS Registry Number
952-97-6
SMILES
O=[N+]([O-])c1ccc(Sc2ccccc2)cc1
InChI Key
RJCBYBQJVXVVKB-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO2S/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H
Names and Synonyms
- 4-Nitrophenyl Phenyl Sulfide Systematic Name
- Benzene, 1-nitro-4-(phenylthio)- Synonym
- Sulfide, p-nitrophenyl phenyl Synonym
- 1-Nitro-4-(phenylthio)benzene Synonym
- p-Nitrodiphenyl sulfide Synonym
- p-Nitrophenyl phenyl sulfide Synonym
- 4-Nitrodiphenyl sulfide Synonym
- 4-Nitrophenyl phenyl sulfide Synonym
- Phenyl p-nitrophenyl sulfide Synonym
- Phenyl 4-nitrophenyl sulfide Synonym
- 4-(Phenylthio)nitrobenzene Synonym
- 4-Nitro-1-(phenylthio)benzene Synonym
- NSC 87341 Synonym
- (4-Nitrophenyl)phenylsulphide Synonym
- (4-Nitrophenyl)(phenyl)sulfane Synonym
- 1-Nitro-4-phenylsulfanyl-benzene Synonym
- 1-Nitro-4-phenylsulfanylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.28 g/mol | CAS Common Chemistry |
| 231.276 g/mol | RDKit | |
| 233.162 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(SC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO2S/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=RJCBYBQJVXVVKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | 4-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 |
| Boiling Point | 288.2 °C @ 100 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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.
