3-Methylbenzoyl isothiocyanate
3-methylbenzoyl isothiocyanate
Also Known As: 3-Methylbenzoyl isothiocyanate|3-Methylbenzyl isothiocyanate|3-Methylbenzylisothiocyanate|3-Methylbenzoyl isothiocyanate,|Benzoyl isothiocyanate, 3-methyl-|isothiocyanato-(3-methylphenyl)methanone|3-methyl-1-benzenecarbonyl isothiocyanate|FS-4686|Y-9853|I01-13717|671-306-5
CAS: 28115-86-8
| Molecular Formula | C9H7NOS |
|---|---|
| Molecular Weight | 177.02484 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 61.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 177.02484 |
| Monoisotopic Mass | 177.02484 |
| Heavy Atoms | 12 |
| Complexity | 221.0 |
Chemical Identifiers
| CAS Number | 28115-86-8 |
|---|---|
| SMILES | CC1=CC(=CC=C1)C(=O)N=C=S |
| InChIKey | DXKOLJYVHYILGA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Agrochemicals (1 patents)
Heterocyclic Building Blocks (10 patents)
Pharmaceutical Intermediates (15 patents)
Product Overview
3-Methylbenzoyl isothiocyanate (CAS 28115-86-8), with molecular formula C9H7NOS and molecular weight 177.02484 g/mol. IUPAC: 3-methylbenzoyl isothiocyanate.
Safety Data Sheet (MSDS / SDS)
View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
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