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Molecule
4-Isothiocyanato-1,2-Dimethoxybenzene
CAS: 33904-04-0 · C9H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33904-04-0
- Molecular Formula
- C9H9NO2S
- Molecular Mass
- 195.24 g/mol
Identifiers
CAS Registry Number
33904-04-0
SMILES
COc1ccc(N=C=S)cc1OC
InChI Key
LHPZZVZPOZPDDB-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2S/c1-11-8-4-3-7(10-6-13)5-9(8)12-2/h3-5H,1-2H3
Names and Synonyms
- 4-Isothiocyanato-1,2-Dimethoxybenzene Synonym
- Benzene, 4-isothiocyanato-1,2-dimethoxy- Synonym
- 4-Isothiocyanato-1,2-dimethoxybenzene Synonym
- 3,4-Dimethoxyphenyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.24 g/mol | CAS Common Chemistry |
| 195.243 g/mol | RDKit | |
| 195.236 g/mol | chempirical lib | |
| Canonical SMILES | S=C=NC1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2S/c1-11-8-4-3-7(10-6-13)5-9(8)12-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LHPZZVZPOZPDDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Isothiocyanato-1,2-dimethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.82 Ų | RDKit |
| LogP | 2.4381000000000004 | RDKit |
| 2.4381 | RDKit | |
| Molar Refractivity | 54.23200000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 195.035399528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 195.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO2S.
