[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanol

• ChemBase ID: 799321
• Molecular Formular: C10H8FNOS
• Molecular Mass: 209.2400232
• Monoisotopic Mass: 209.0310631
• SMILES: C(O)c1nc(sc1)c1ccc(cc1)F
• Canonical SMILES: OCc1csc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C10H8FNOS/c11-8-3-1-7(2-4-8)10-12-9(5-13)6-14-10/h1-4,6,13H,5H2
• InChIKey: QTKNJWCGPSLBSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanol
• IUPAC Traditional name: [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanol
• Synonyms: [2-(4-Fluoro-phenyl)-thiazol-4-yl]-methanol

Database IDs

• CAS Number: 885280-13-7

CALCULATED PROPERTIES

• Acid pKa: 13.914457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.113568
• LogD (pH = 7.4): 2.113632
• Log P: 2.113633
• Molar Refractivity: 62.8781 cm^3
• Polarizability: 20.518095 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%