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

• ChemBase ID: 263362
• Molecular Formular: C9H6F3NOS
• Molecular Mass: 233.2102496
• Monoisotopic Mass: 233.01221948
• SMILES: n1c(sc2c1cc(C(F)(F)F)cc2)CO
• Canonical SMILES: OCc1sc2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H6F3NOS/c10-9(11,12)5-1-2-7-6(3-5)13-8(4-14)15-7/h1-3,14H,4H2
• InChIKey: ZOSBOTQZFNDFLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271860
• PubChem SID: 164319272
• PubChem CID: 7131978

CALCULATED PROPERTIES

• Acid pKa: 13.426381
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2971191
• LogD (pH = 7.4): 2.2971363
• Log P: 2.297137
• Molar Refractivity: 49.2453 cm^3
• Polarizability: 19.264385 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.002

Product Information

• Purity: 95%