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Molecule
P-Tolyl Isothiocyanate
CAS: 622-59-3 · C8H7NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 622-59-3
- Molecular Formula
- C8H7NS
- Molecular Mass
- 149.22 g/mol
Identifiers
CAS Registry Number
622-59-3
SMILES
Cc1ccc(N=C=S)cc1
InChI Key
ABQKHKWXTUVKGF-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
Names and Synonyms
- P-Tolyl Isothiocyanate Synonym
- Benzene, 1-isothiocyanato-4-methyl- Synonym
- Isothiocyanic acid, p-tolyl ester Synonym
- 1-Isothiocyanato-4-methylbenzene Synonym
- p-Tolyl isothiocyanate Synonym
- 4-Methylphenyl isothiocyanate Synonym
- p-Methylphenyl isothiocyanate Synonym
- 4-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 | 237 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ABQKHKWXTUVKGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25-26 °C | CAS Common Chemistry |
| Name | p-Tolyl 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 | 2.7293200000000004 | RDKit |
| 2.7293 | RDKit | |
| Molar Refractivity | 45.86500000000002 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
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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.
