2-phenyl-1,3-thiazol-4-ol

• ChemBase ID: 42844
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: n1c(scc1O)c1ccccc1
• Canonical SMILES: Oc1csc(n1)c1ccccc1
• InChI: InChI=1S/C9H7NOS/c11-8-6-12-9(10-8)7-4-2-1-3-5-7/h1-6,11H
• InChIKey: CCMLIFHRMDXEBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-thiazol-4-ol
• IUPAC Traditional name: 2-phenyl-1,3-thiazol-4-ol
• Synonyms: 4-Hydroxy-2-phenyl-1,3-thiazole; 2-Phenyl-1,3-thiazol-4-ol

Database IDs

• CAS Number: 827-45-2
• MDL Number: MFCD08444022
• PubChem SID: 162047607
• PubChem CID: 568728

CALCULATED PROPERTIES

• Acid pKa: 9.864579
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9476826
• LogD (pH = 7.4): 2.9462554
• Log P: 2.947701
• Molar Refractivity: 58.6624 cm^3
• Polarizability: 18.977116 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121 °C; 119-121°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%