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Molecule
2-Methylphenyl Isothiocyanate
CAS: 614-69-7 · C8H7NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 614-69-7
- Molecular Formula
- C8H7NS
- Molecular Mass
- 149.22 g/mol
Identifiers
CAS Registry Number
614-69-7
SMILES
Cc1ccccc1N=C=S
InChI Key
JYKYYPPZLPVIBY-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NS/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3
Names and Synonyms
- 2-Methylphenyl Isothiocyanate Systematic Name
- Benzene, 1-isothiocyanato-2-methyl- Synonym
- Isothiocyanic acid, o-tolyl ester Synonym
- 1-Isothiocyanato-2-methylbenzene Synonym
- o-Tolyl isothiocyanate Synonym
- o-Methylphenyl isothiocyanate Synonym
- 2-Methylphenyl isothiocyanate Synonym
- 2-Tolyl isothiocyanate Synonym
- NSC 220230 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.22 g/mol | CAS Common Chemistry |
| 149.218 g/mol | RDKit | |
| 149.211 g/mol | chempirical lib | |
| 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 |
| 2.7293 | RDKit | |
| Molar Refractivity | 45.865000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 149.029920224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 149.22 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NS.
