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1-(Methylthio)-3-Nitrobenzene
CAS: 2524-76-7 | C7H7NO2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2524-76-7
Molecular Formula:
C7H7NO2S
Molecular Mass:
169.21 g/mol
Names and Synonyms:
1-(Methylthio)-3-Nitrobenzene
Benzene, 1-(methylthio)-3-nitro-
Sulfide, methyl m-nitrophenyl
1-(Methylthio)-3-nitrobenzene
Methyl m-nitrophenyl sulfide
m-Nitrothioanisole
m-Nitrophenyl methyl sulfide
Methyl 3-nitrophenyl sulfide
NSC 53644
1-(Methylsulfanyl)-3-nitrobenzene
3-Nitrothioanisole
Identifiers:
SMILES:
CSc1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C7H7NO2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3
Key Properties
Boiling Point
133-134 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
14.5 °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 | 169.21 g/mol | CAS Common Chemistry |
| 169.20499999999998 g/mol | RDKit | |
| 169.019749464 g/mol | RDKit | |
| Boiling Point | 133-134 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=C(SC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GBGVXOUUXAIELM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 14.5 °C | CAS Common Chemistry |
| Name | 1-(Methylthio)-3-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.3167 | RDKit |
| Molar Refractivity | 44.87740000000002 | RDKit |
