2-methyl-1,3-benzothiazol-6-ol

• ChemBase ID: 144310
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: Cc1nc2ccc(cc2s1)O
• Canonical SMILES: Oc1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C8H7NOS/c1-5-9-7-3-2-6(10)4-8(7)11-5/h2-4,10H,1H3
• InChIKey: ROFBPPIQUBJMRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzothiazol-6-ol
• IUPAC Traditional name: 2-methyl-1,3-benzothiazol-6-ol
• Synonyms: 2-Methyl-1,3-benzothiazol-6-ol; 2-Methyl-6-benzothiazolol; 6-Hydroxy-2-methylbenzothiazole; 6-Hydroxy-2-methylbenzothiazole; 2-Methylbenzothiazol-6-ol; 2-Methyl-6-benzothiazolol; 2-甲基苯并噻唑-6-醇

Database IDs

• CAS Number: 68867-18-5
• MDL Number: MFCD00227234
• PubChem SID: 162238525
• PubChem CID: 759304

CALCULATED PROPERTIES

• Acid pKa: 9.234335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9306581
• LogD (pH = 7.4): 1.9266704
• Log P: 1.9329711
• Molar Refractivity: 43.5503 cm^3
• Polarizability: 17.973003 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-161°C; 162-167 °C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C8H7NOS

DETAILS

Sigma Aldrich - 737356

Packaging
1 g in glass bottle