2,6-bis(trifluoromethyl)quinolin-4-ol

• ChemBase ID: 9520
• Molecular Formular: C11H5F6NO
• Molecular Mass: 281.1539192
• Monoisotopic Mass: 281.02753311
• SMILES: c1(ccc2c(c1)c(cc(n2)C(F)(F)F)O)C(F)(F)F
• Canonical SMILES: Oc1cc(nc2c1cc(cc2)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H5F6NO/c12-10(13,14)5-1-2-7-6(3-5)8(19)4-9(18-7)11(15,16)17/h1-4H,(H,18,19)
• InChIKey: AOGNHURBEDTPIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 2,6-bis(trifluoromethyl)quinolin-4-ol
• Synonyms: 2,6-di(trifluoromethyl)quinolin-4-ol; 2,6-Bis(trifluoromethyl)quinolin-4-ol; 2,6-Bis(trifluoromethyl)-4-hydroxyquinoline 97%; 2,6-Bis(trifluoromethyl)-4-hydroxyquinoline

Database IDs

• CAS Number: 35877-04-4
• MDL Number: MFCD00276581
• PubChem SID: 160972827
• PubChem CID: 2736155

CALCULATED PROPERTIES

• Acid pKa: 9.525449
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9688404
• LogD (pH = 7.4): 3.9657025
• Log P: 3.9688823
• Molar Refractivity: 53.5356 cm^3
• Polarizability: 20.110498 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280-290°C

Safety Information

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

Product Information

• Purity: 97%