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

• ChemBase ID: 97636
• Molecular Formular: C5H4F3NOS
• Molecular Mass: 183.1515696
• Monoisotopic Mass: 182.99656941
• SMILES: s1c(nc(c1)CO)C(F)(F)F
• Canonical SMILES: OCc1csc(n1)C(F)(F)F
• InChI: InChI=1S/C5H4F3NOS/c6-5(7,8)4-9-3(1-10)2-11-4/h2,10H,1H2
• InChIKey: NGTOSARTLLCFTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(trifluoromethyl)-1,3-thiazol-4-yl]methanol
• IUPAC Traditional name: [2-(trifluoromethyl)-1,3-thiazol-4-yl]methanol
• Synonyms: [2-(Trifluoromethyl)-1,3-thiazol-4-yl]methanol; 4-(Hydroxymethyl)-2-(trifluoromethyl)-1,3-thiazole

Database IDs

• CAS Number: 133046-47-6
• PubChem SID: 162084228
• PubChem CID: 20079604

CALCULATED PROPERTIES

• Acid pKa: 13.819324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2015538
• LogD (pH = 7.4): 1.201554
• Log P: 1.2015541
• Molar Refractivity: 33.011 cm^3
• Polarizability: 12.208153 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold