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3-(Methylthio)Phenyl Isocyanate
CAS: 28479-19-8 | C8H7NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28479-19-8
Molecular Formula:
C8H7NOS
Molecular Mass:
165.22 g/mol
Names and Synonyms:
3-(Methylthio)Phenyl Isocyanate
Benzene, 1-isocyanato-3-(methylthio)-
Isocyanic acid, m-(methylthio)phenyl ester
1-Isocyanato-3-(methylthio)benzene
m-(Methylthio)phenyl isocyanate
3-(Methylthio)phenyl isocyanate
3-(Methylmercapto)phenyl isocyanate
1-Isocyanato-3-(methylsulfanyl)benzene
3-(Methylsulfanyl)phenylisocyanate
Identifiers:
SMILES:
CSc1cccc(N=C=O)c1
InChI:
InChI=1S/C8H7NOS/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3
Key Properties
Boiling Point
120-121.5 °C @ Press: 10 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 | 165.22 g/mol | CAS Common Chemistry |
| 165.21699999999998 g/mol | RDKit | |
| 165.024834844 g/mol | RDKit | |
| Boiling Point | 120-121.5 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C=NC1=CC=CC(SC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NOS/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BKJABLMNBSVKCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Methylthio)phenyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 2.375800000000001 | RDKit |
| Molar Refractivity | 46.00450000000002 | RDKit |
