(4-phenyl-1,3-thiazol-2-yl)methanol

• ChemBase ID: 59491
• Molecular Formular: C10H9NOS
• Molecular Mass: 191.24956
• Monoisotopic Mass: 191.04048491
• SMILES: n1c(csc1CO)c1ccccc1
• Canonical SMILES: OCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C10H9NOS/c12-6-10-11-9(7-13-10)8-4-2-1-3-5-8/h1-5,7,12H,6H2
• InChIKey: TYUWZKSJURGPRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenyl-1,3-thiazol-2-yl)methanol
• IUPAC Traditional name: (4-phenyl-1,3-thiazol-2-yl)methanol
• Synonyms: (4-Phenyl-1,3-thiazol-2-yl)methanol

Database IDs

• CAS Number: 65384-99-8
• MDL Number: MFCD00551809
• PubChem SID: 162064254
• PubChem CID: 698895

CALCULATED PROPERTIES

• Acid pKa: 13.634037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9709206
• LogD (pH = 7.4): 1.9709306
• Log P: 1.9709309
• Molar Refractivity: 52.1735 cm^3
• Polarizability: 21.51469 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.546

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%