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Molecule
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
Identifiers
CAS Registry Number
2524-76-7
SMILES
CSc1cccc([N+](=O)[O-])c1
InChI Key
GBGVXOUUXAIELM-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3
Names and Synonyms
- 1-(Methylthio)-3-Nitrobenzene Systematic Name
- Benzene, 1-(methylthio)-3-nitro- Synonym
- Sulfide, methyl m-nitrophenyl Synonym
- 1-(Methylthio)-3-nitrobenzene Synonym
- Methyl m-nitrophenyl sulfide Synonym
- m-Nitrothioanisole Synonym
- m-Nitrophenyl methyl sulfide Synonym
- Methyl 3-nitrophenyl sulfide Synonym
- NSC 53644 Synonym
- 1-(Methylsulfanyl)-3-nitrobenzene Synonym
- 3-Nitrothioanisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.21 g/mol | CAS Common Chemistry |
| 169.20499999999998 g/mol | RDKit | |
| 169.205 g/mol | RDKit | |
| 171.091 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 169.019749464 g/mol | RDKit |
| Boiling Point | 133-134 °C @ 4 Torr | CAS Common Chemistry |
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 = 169.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO2S.
