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Molecule
Benzene, 1-Isothiocyanato-4-Methoxy-2-Nitro-
CAS: 23165-60-8 · C8H6N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23165-60-8
- Molecular Formula
- C8H6N2O3S
- Molecular Mass
- 210.21 g/mol
Identifiers
CAS Registry Number
23165-60-8
SMILES
COc1ccc(N=C=S)c([N+](=O)[O-])c1
InChI Key
YVARXELMRLSEEG-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O3S/c1-13-6-2-3-7(9-5-14)8(4-6)10(11)12/h2-4H,1H3
Names and Synonyms
- Benzene, 1-Isothiocyanato-4-Methoxy-2-Nitro- Systematic Name
- Benzene, 1-isothiocyanato-4-methoxy-2-nitro- Synonym
- Isothiocyanic acid, 4-methoxy-2-nitrophenyl ester Synonym
- 4-Methoxy-2-nitrophenyl isothiocyanate Synonym
- 1-Isothiocyanato-4-methoxy-2-nitrobenzene Synonym
- 1-Isothiocyanato-4-methoxy-2-nitro-benzene 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(OC)=CC=C1N=C=S | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O3S/c1-13-6-2-3-7(9-5-14)8(4-6)10(11)12/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YVARXELMRLSEEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Benzene, 1-isothiocyanato-4-methoxy-2-nitro- | 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 | 2.3377000000000008 | RDKit |
| 2.3377 | RDKit | |
| Molar Refractivity | 54.33440000000001 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...
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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 = 210.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O3S.
