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4-(Methylthio)Phenyl Isocyanate
CAS: 1632-84-4 | C8H7NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1632-84-4
Molecular Formula:
C8H7NOS
Molecular Weight:
165.21699999999998 g/mol
Names and Synonyms:
4-(Methylthio)Phenyl Isocyanate
p-(Methylthio)phenyl isocyanate
Sulfide, p-isocyanatophenyl methyl
Isocyanic acid, p-(methylthio)phenyl ester
Benzene, 1-isocyanato-4-(methylthio)-
1-Isocyanato-4-methylsulfanylbenzene
(4-Methylsulfanylphenyl)isocyanate
4-(Methylthio)phenyl isocyanate
1-Isocyanato-4-(methylthio)benzene
Identifiers:
SMILES:
CSc1ccc(N=C=O)cc1
InChI:
InChI=1S/C8H7NOS/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 165.21699999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 165.024834844 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 29.43 Ų | RDKit |
| Physical Properties | LogP | 2.375800000000001 | RDKit |
| molecular_mass | 165.22 g/mol | Legacy Database | |
| cas-boiling-point | 117-118 °C @ Press: 8 Torr | Legacy Database | |
| cas-canonical-smile | O=C=NC1=CC=C(SC)C=C1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H7NOS/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=QNKQBDZVEKZFBN-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 4-(Methylthio)phenyl isocyanate | Legacy Database | |
| Molar | Molar Refractivity | 46.004500000000014 | RDKit |
