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Molecule
3-Methylphenyl Isothiocyanate
CAS: 621-30-7 · C8H7NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 621-30-7
- Molecular Formula
- C8H7NS
- Molecular Mass
- 149.22 g/mol
Identifiers
CAS Registry Number
621-30-7
SMILES
Cc1cccc(N=C=S)c1
InChI Key
BDPQUWSFKCFOST-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NS/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3
Names and Synonyms
- 3-Methylphenyl Isothiocyanate Synonym
- Benzene, 1-isothiocyanato-3-methyl- Synonym
- Isothiocyanic acid, m-tolyl ester Synonym
- 1-Isothiocyanato-3-methylbenzene Synonym
- 3-Methylphenyl isothiocyanate Synonym
- m-Tolyl isothiocyanate Synonym
- m-Methylphenyl isothiocyanate Synonym
- 3-Tolyl isothiocyanate Synonym
- m-Tolyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.22 g/mol | CAS Common Chemistry |
| 149.21800000000002 g/mol | RDKit | |
| 149.218 g/mol | RDKit | |
| 149.211 g/mol | chempirical lib | |
| Boiling Point | 243 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NC1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NS/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BDPQUWSFKCFOST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 239 °C | CAS Common Chemistry |
| Name | 3-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
9
8
7
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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.
External Resources
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MW = 149.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NS.
