Back to Search
3-Methylphenyl Isothiocyanate
CAS: 621-30-7 | C8H7NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
621-30-7
Molecular Formula:
C8H7NS
Molecular Weight:
149.21800000000002 g/mol
Names and Synonyms:
3-Methylphenyl Isothiocyanate
Benzene, 1-isothiocyanato-3-methyl-
Isothiocyanic acid, m-tolyl ester
1-Isothiocyanato-3-methylbenzene
3-Methylphenyl isothiocyanate
m-Tolyl isothiocyanate
m-Methylphenyl isothiocyanate
3-Tolyl isothiocyanate
m-Tolyl isothiocyanate
Identifiers:
SMILES:
Cc1cccc(N=C=S)c1
InChI:
InChI=1S/C8H7NS/c1-7-3-2-4-8(5-7)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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.21800000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.029920224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.36 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.7293200000000013 | RDKit |
| molecular_mass | 149.22 g/mol | Legacy Database |
| cas-boiling-point | 243 °C None | Legacy Database |
| cas-canonical-smile | S=C=NC1=CC=CC(=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NS/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BDPQUWSFKCFOST-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 239 °C None | Legacy Database |
| cas-name | 3-Methylphenyl isothiocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.865000000000016 | RDKit |
