{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methanol

• ChemBase ID: 285499
• Molecular Formular: C11H8F3NOS
• Molecular Mass: 259.2475296
• Monoisotopic Mass: 259.02786954
• SMILES: c1(ncc(s1)CO)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCc1cnc(s1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H8F3NOS/c12-11(13,14)8-3-1-7(2-4-8)10-15-5-9(6-16)17-10/h1-5,16H,6H2
• InChIKey: TUPCPLAZPPJKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methanol
• IUPAC Traditional name: {2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methanol
• Synonyms: {2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methanol

Database IDs

• MDL Number: MFCD18453430
• PubChem SID: 180671030
• PubChem CID: 22647407

CALCULATED PROPERTIES

• Acid pKa: 13.948734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8995748
• LogD (pH = 7.4): 2.8997447
• Log P: 2.899747
• Molar Refractivity: 68.9417 cm^3
• Polarizability: 22.000132 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.441

Product Information

• Purity: 95%