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Molecule
1-Isothiocyanato-2-Methoxy-4-Nitrobenzene
CAS: 190774-55-1 · C8H6N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 190774-55-1
- Molecular Formula
- C8H6N2O3S
- Molecular Mass
- 210.21 g/mol
Identifiers
CAS Registry Number
190774-55-1
SMILES
COc1cc([N+](=O)[O-])ccc1N=C=S
InChI Key
NXWXXLFRMVILJN-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O3S/c1-13-8-4-6(10(11)12)2-3-7(8)9-5-14/h2-4H,1H3
Names and Synonyms
- 1-Isothiocyanato-2-Methoxy-4-Nitrobenzene Systematic Name
- Benzene, 1-isothiocyanato-2-methoxy-4-nitro- Synonym
- 1-Isothiocyanato-2-methoxy-4-nitrobenzene Synonym
- 2-Methoxy-4-nitrophenyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.21 g/mol | CAS Common Chemistry |
| 210.214 g/mol | RDKit | |
| 210.207 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(N=C=S)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O3S/c1-13-8-4-6(10(11)12)2-3-7(8)9-5-14/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NXWXXLFRMVILJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Isothiocyanato-2-methoxy-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.73 Ų | RDKit |
| LogP | 2.3377 | RDKit |
| Molar Refractivity | 54.33440000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 210.009913052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 210.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O3S.
