4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol

• ChemBase ID: 259698
• Molecular Formular: C14H8F3NOS
• Molecular Mass: 295.2796296
• Monoisotopic Mass: 295.02786954
• SMILES: n1c(sc2c1cc(C(F)(F)F)cc2)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nc2c(s1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C14H8F3NOS/c15-14(16,17)9-3-6-12-11(7-9)18-13(20-12)8-1-4-10(19)5-2-8/h1-7,19H
• InChIKey: JFDRLDCIZJRMON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol
• IUPAC Traditional name: 4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol
• Synonyms: 4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol

Database IDs

• MDL Number: MFCD08271872
• PubChem SID: 164315608
• PubChem CID: 5472811

CALCULATED PROPERTIES

• Acid pKa: 9.241226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.712346
• LogD (pH = 7.4): 4.70635
• Log P: 4.7125254
• Molar Refractivity: 80.1849 cm^3
• Polarizability: 27.4832 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 4.677

Product Information

• Purity: 95%