3-Methyl-1,3-Benzothiazol-2(3H)-One
[CAS# 18644-20-7]

Identification

• Name: 3-Methyl-1,3-Benzothiazol-2(3H)-One
• Synonyms: 3-Methyl-1,3-benzothiazol-2(3H)-one #; 3-METHYL-2(3H)-BENZOTHIAZOLONE; 3-Methyl-2-benzothiazolinone
• Molecular Formula: C₈H₇NOS
• Molecular Weight: 165.21
• CAS Registry Number: 18644-20-7
• SMILES: CN1C2=CC=CC=C2SC1=O
• InChI: 1S/C8H7NOS/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3
• InChIKey: LSMMRJUHLKJNLR-UHFFFAOYSA-N

Properties

• Density: 1.3±0.1g/cm³ (Cal.)
• Boiling point: 294.3±23.0°C at 760 mmHg (Cal.)
• Flash point: 131.8±22.6°C (Cal.)
• Refractive index: 1.65 (Cal.)

References

• (1): Over et al.. Natural-product-derived fragments for fragment-based ligand discovery, Nature Chemistry, 2012