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4-Nitrophenyl Phenyl Sulfide
CAS: 952-97-6 | C12H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
952-97-6
Molecular Formula:
C12H9NO2S
Molecular Mass:
231.28 g/mol
Names and Synonyms:
4-Nitrophenyl Phenyl Sulfide
Benzene, 1-nitro-4-(phenylthio)-
Sulfide, p-nitrophenyl phenyl
1-Nitro-4-(phenylthio)benzene
p-Nitrodiphenyl sulfide
p-Nitrophenyl phenyl sulfide
4-Nitrodiphenyl sulfide
4-Nitrophenyl phenyl sulfide
Phenyl p-nitrophenyl sulfide
Phenyl 4-nitrophenyl sulfide
4-(Phenylthio)nitrobenzene
4-Nitro-1-(phenylthio)benzene
NSC 87341
(4-Nitrophenyl)phenylsulphide
(4-Nitrophenyl)(phenyl)sulfane
1-Nitro-4-phenylsulfanyl-benzene
1-Nitro-4-phenylsulfanylbenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Sc2ccccc2)cc1
InChI:
InChI=1S/C12H9NO2S/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H
Key Properties
Boiling Point
288.2 °C @ Press: 100 Torr
CAS Common Chemistry
Melting Point
56 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 231.28 g/mol | CAS Common Chemistry |
| 231.276 g/mol | RDKit | |
| 231.035399528 g/mol | RDKit | |
| Boiling Point | 288.2 °C @ Press: 100 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 63.661400000000036 | RDKit |
