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2-Methylphenyl Isothiocyanate
CAS: 614-69-7 | C8H7NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
614-69-7
Molecular Formula:
C8H7NS
Molecular Mass:
149.22 g/mol
Names and Synonyms:
2-Methylphenyl Isothiocyanate
Benzene, 1-isothiocyanato-2-methyl-
Isothiocyanic acid, o-tolyl ester
1-Isothiocyanato-2-methylbenzene
o-Tolyl isothiocyanate
o-Methylphenyl isothiocyanate
2-Methylphenyl isothiocyanate
2-Tolyl isothiocyanate
NSC 220230
Identifiers:
SMILES:
Cc1ccccc1N=C=S
InChI:
InChI=1S/C8H7NS/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3
Key Properties
Boiling Point
238-240 °C
CAS Common Chemistry
Melting Point
236 °C
CAS Common Chemistry
Density
1.12 g/cm³
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 | 149.22 g/mol | CAS Common Chemistry |
| 149.218 g/mol | RDKit | |
| 149.029920224 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.115 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 238-240 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NS/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JYKYYPPZLPVIBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236 °C | CAS Common Chemistry |
| Name | 2-Methylphenyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.7293200000000013 | RDKit |
| Molar Refractivity | 45.865000000000016 | RDKit |
