2-(chlorodifluoromethyl)quinolin-8-ol

• ChemBase ID: 798951
• Molecular Formular: C10H6ClF2NO
• Molecular Mass: 229.6105464
• Monoisotopic Mass: 229.01059794
• SMILES: c1c(c2c(cc1)ccc(n2)C(F)(F)Cl)O
• Canonical SMILES: Oc1cccc2c1nc(cc2)C(Cl)(F)F
• InChI: InChI=1S/C10H6ClF2NO/c11-10(12,13)8-5-4-6-2-1-3-7(15)9(6)14-8/h1-5,15H
• InChIKey: SYJYLLWKIAYIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chlorodifluoromethyl)quinolin-8-ol
• IUPAC Traditional name: 2-(chlorodifluoromethyl)quinolin-8-ol
• Synonyms: 2-(chlorodifluoromethyl)-8-quinolinol

Database IDs

• CAS Number: 264920-45-8

CALCULATED PROPERTIES

• Acid pKa: 9.231877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2975588
• LogD (pH = 7.4): 3.2914162
• Log P: 3.2977207
• Molar Refractivity: 52.3967 cm^3
• Polarizability: 20.704927 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%