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Molecule
1-(Isothiocyanatomethyl)-4-Methylbenzene
CAS: 3694-46-0 · C9H9NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3694-46-0
- Molecular Formula
- C9H9NS
- Molecular Mass
- 163.25 g/mol
Identifiers
CAS Registry Number
3694-46-0
SMILES
Cc1ccc(CN=C=S)cc1
InChI Key
OAXIUBJXQISJEV-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
Names and Synonyms
- 1-(Isothiocyanatomethyl)-4-Methylbenzene Systematic Name
- Benzene, 1-(isothiocyanatomethyl)-4-methyl- Synonym
- Isothiocyanic acid, p-methylbenzyl ester Synonym
- 1-(Isothiocyanatomethyl)-4-methylbenzene Synonym
- p-Methylbenzyl isothiocyanate Synonym
- 4-Methylbenzyl isothiocyanate Synonym
- 1-Isothiocyanatomethyl-4-methylbenzene Synonym
- NSC 221231 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.25 g/mol | CAS Common Chemistry |
| 163.24500000000003 g/mol | RDKit | |
| 163.245 g/mol | RDKit | |
| 163.238 g/mol | chempirical lib | |
| Canonical SMILES | S=C=NCC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OAXIUBJXQISJEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Isothiocyanatomethyl)-4-methylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 2.5978200000000005 | RDKit |
| 2.5978 | RDKit | |
| Molar Refractivity | 49.90900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 163.045570288 g/mol | RDKit |
| Boiling Point | 155 °C @ 17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 163.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NS.
