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Molecule
4-Isothiocyanato-1,2-Dimethylbenzene
CAS: 19241-17-9 · C9H9NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19241-17-9
- Molecular Formula
- C9H9NS
- Molecular Mass
- 163.25 g/mol
Identifiers
CAS Registry Number
19241-17-9
SMILES
Cc1ccc(N=C=S)cc1C
InChI Key
JFSHJWKBNJMGOK-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NS/c1-7-3-4-9(10-6-11)5-8(7)2/h3-5H,1-2H3
Names and Synonyms
- 4-Isothiocyanato-1,2-Dimethylbenzene Systematic Name
- Benzene, 4-isothiocyanato-1,2-dimethyl- Synonym
- Isothiocyanic acid, 3,4-xylyl ester Synonym
- 4-Isothiocyanato-1,2-dimethylbenzene Synonym
- 3,4-Dimethylphenyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.25 g/mol | CAS Common Chemistry |
| 163.245 g/mol | RDKit | |
| 163.238 g/mol | chempirical lib | |
| Boiling Point | 263-264 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NC1=CC=C(C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NS/c1-7-3-4-9(10-6-11)5-8(7)2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JFSHJWKBNJMGOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Isothiocyanato-1,2-dimethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 3.037740000000001 | RDKit |
| 3.0377 | RDKit | |
| Molar Refractivity | 50.602000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 163.045570288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 163.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NS.
