2-methyl-1,3-benzothiazol-5-ol

• ChemBase ID: 59155
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: s1c(nc2c1ccc(c2)O)C
• Canonical SMILES: Oc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C8H7NOS/c1-5-9-7-4-6(10)2-3-8(7)11-5/h2-4,10H,1H3
• InChIKey: LAKVUPMDDFICNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzothiazol-5-ol
• IUPAC Traditional name: 2-methyl-1,3-benzothiazol-5-ol
• Synonyms: 2-Methylbenzothiazol-5-ol; 2-Methyl-1,3-benzothiazol-5-ol; 5-Hydroxy-2-methylbenzothiazole; 2-Methyl-5-benzothiazolol; 2-甲基苯并噻唑-5-醇; 5-羟基-2-甲基苯并噻唑; 2-甲基-5-苯并噻唑醇

Database IDs

• CAS Number: 68867-14-1
• MDL Number: MFCD00192276
• PubChem SID: 162063918; 24865851
• PubChem CID: 699799

CALCULATED PROPERTIES

• Acid pKa: 9.153792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.929069
• LogD (pH = 7.4): 1.9253821
• Log P: 1.9329711
• Molar Refractivity: 43.5503 cm^3
• Polarizability: 17.976105 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-187°C; 193-195 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 413259

Packaging
1, 5 g in glass bottle