4-chloro-2-(trifluoromethyl)quinolin-8-ol

• ChemBase ID: 43004
• Molecular Formular: C10H5ClF3NO
• Molecular Mass: 247.6010096
• Monoisotopic Mass: 247.00117613
• SMILES: c12c(nc(cc1Cl)C(F)(F)F)c(ccc2)O
• Canonical SMILES: Oc1cccc2c1nc(cc2Cl)C(F)(F)F
• InChI: InChI=1S/C10H5ClF3NO/c11-6-4-8(10(12,13)14)15-9-5(6)2-1-3-7(9)16/h1-4,16H
• InChIKey: YVIDUTTVQCFPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(trifluoromethyl)quinolin-8-ol
• IUPAC Traditional name: 4-chloro-2-(trifluoromethyl)quinolin-8-ol
• Synonyms: 4-Chloro-2-(trifluoromethyl)-8-quinolinol

Database IDs

• MDL Number: MFCD08056688
• PubChem SID: 162047767
• PubChem CID: 18526065

CALCULATED PROPERTIES

• Acid pKa: 9.022983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6949477
• LogD (pH = 7.4): 3.6849315
• Log P: 3.6950786
• Molar Refractivity: 52.3667 cm^3
• Polarizability: 20.583344 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%