3-methyl-1,3-benzothiazol-3-ium iodide

• ChemBase ID: 301969
• Molecular Formular: C8H8INS
• Molecular Mass: 277.12529
• Monoisotopic Mass: 276.94221826
• SMILES: C[n+]1csc2c1cccc2.[I-]
• Canonical SMILES: C[n+]1csc2c1cccc2.[I-]
• InChI: InChI=1S/C8H8NS.HI/c1-9-6-10-8-5-3-2-4-7(8)9;/h2-6H,1H3;1H/q+1;/p-1
• InChIKey: SGYIRNXZLWJMCR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,3-benzothiazol-3-ium iodide
• IUPAC Traditional name: 3-methyl-1,3-benzothiazol-3-ium iodide
• Synonyms: 3-Methylbenzothiazolium iodide; 3-甲基苯并噻唑碘化物

Database IDs

• CAS Number: 2786-31-4
• EC Number: 220-505-1
• MDL Number: MFCD00050297
• Beilstein Number: 3917816

CALCULATED PROPERTIES

• Acid pKa: 19.955198
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.2737188
• LogD (pH = 7.4): -1.2737188
• Log P: -1.2737188
• Molar Refractivity: 42.2899 cm^3
• Polarizability: 17.670626 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-210°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%