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1-Isothiocyanato-2-Methoxy-4-Nitrobenzene
CAS: 190774-55-1 | C8H6N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
190774-55-1
Molecular Formula:
C8H6N2O3S
Molecular Mass:
210.21 g/mol
Names and Synonyms:
1-Isothiocyanato-2-Methoxy-4-Nitrobenzene
Benzene, 1-isothiocyanato-2-methoxy-4-nitro-
1-Isothiocyanato-2-methoxy-4-nitrobenzene
2-Methoxy-4-nitrophenyl isothiocyanate
Identifiers:
SMILES:
COc1cc([N+](=O)[O-])ccc1N=C=S
InChI:
InChI=1S/C8H6N2O3S/c1-13-8-4-6(10(11)12)2-3-7(8)9-5-14/h2-4H,1H3
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 | 210.21 g/mol | CAS Common Chemistry |
| 210.214 g/mol | RDKit | |
| 210.009913052 g/mol | RDKit | |
| 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 | RDKit |
