2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-ol

• ChemBase ID: 263121
• Molecular Formular: C6H6F3NOS
• Molecular Mass: 197.1781496
• Monoisotopic Mass: 197.01221948
• SMILES: c1(nc(cs1)C)C(C(F)(F)F)O
• Canonical SMILES: OC(C(F)(F)F)c1scc(n1)C
• InChI: InChI=1S/C6H6F3NOS/c1-3-2-12-5(10-3)4(11)6(7,8)9/h2,4,11H,1H3
• InChIKey: SGULJTUXTIWLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethanol
• Synonyms: 2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD08493100
• PubChem SID: 164319031
• PubChem CID: 16322147

CALCULATED PROPERTIES

• Acid pKa: 9.794192
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2362099
• LogD (pH = 7.4): 1.2345303
• Log P: 1.2362779
• Molar Refractivity: 37.1962 cm^3
• Polarizability: 13.887488 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.72

Product Information

• Purity: 95%