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

• ChemBase ID: 39926
• Molecular Formular: C12H10F3NOS
• Molecular Mass: 273.2741096
• Monoisotopic Mass: 273.04351961
• SMILES: c1cc(cc(c1)c1sc(c(n1)C)CO)C(F)(F)F
• Canonical SMILES: OCc1sc(nc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H10F3NOS/c1-7-10(6-17)18-11(16-7)8-3-2-4-9(5-8)12(13,14)15/h2-5,17H,6H2,1H3
• InChIKey: JUQXNDWKZOIZPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 668477-94-9
• MDL Number: MFCD08276952
• PubChem SID: 161003233
• PubChem CID: 22647518

CALCULATED PROPERTIES

• Acid pKa: 14.198104
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0309877
• LogD (pH = 7.4): 3.0311155
• Log P: 3.0311172
• Molar Refractivity: 73.5332 cm^3
• Polarizability: 23.732063 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52 °C; 50-52°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%