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2-Isothiocyanato-1,3-Dimethylbenzene
CAS: 19241-16-8 | C9H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19241-16-8
Molecular Formula:
C9H9NS
Molecular Mass:
163.25 g/mol
Names and Synonyms:
2-Isothiocyanato-1,3-Dimethylbenzene
Benzene, 2-isothiocyanato-1,3-dimethyl-
Isothiocyanic acid, 2,6-xylyl ester
2-Isothiocyanato-1,3-dimethylbenzene
2,6-Dimethylphenyl isothiocyanate
2,6-Xylyl isothiocyanate
NSC 172978
2,6-Dimethylphenyl thioisocyanate
Identifiers:
SMILES:
Cc1cccc(C)c1N=C=S
InChI:
InChI=1S/C9H9NS/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3
Key Properties
Boiling Point
89 °C @ Press: 2 Torr
CAS Common Chemistry
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 | 163.25 g/mol | CAS Common Chemistry |
| 163.245 g/mol | RDKit | |
| 163.045570288 g/mol | RDKit | |
| Boiling Point | 89 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | S=C=NC=1C(=CC=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NS/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UULUECCNPPJFBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Isothiocyanato-1,3-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 | 3.037740000000002 | RDKit |
| Molar Refractivity | 50.60200000000002 | RDKit |
