5,7-bis(trifluoromethyl)quinolin-4-ol

• ChemBase ID: 9513
• Molecular Formular: C11H5F6NO
• Molecular Mass: 281.1539192
• Monoisotopic Mass: 281.02753311
• SMILES: c1nc2c(c(c1)O)c(cc(c2)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Oc1ccnc2c1c(cc(c2)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H5F6NO/c12-10(13,14)5-3-6(11(15,16)17)9-7(4-5)18-2-1-8(9)19/h1-4H,(H,18,19)
• InChIKey: VMUHDGVEVRDEMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-bis(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 5,7-bis(trifluoromethyl)quinolin-4-ol
• Synonyms: 5,7-Bis(trifluoromethyl)-4-hydroxyquinoline 97%; 5,7-Bis(trifluoromethyl)-4-hydroxyquinoline

Database IDs

• CAS Number: 237076-72-1
• MDL Number: MFCD00153141
• PubChem SID: 160972820
• PubChem CID: 2736156

CALCULATED PROPERTIES

• Acid pKa: 10.783572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5829554
• LogD (pH = 7.4): 3.5828547
• Log P: 3.5830321
• Molar Refractivity: 53.9076 cm^3
• Polarizability: 20.109074 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%