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

• ChemBase ID: 812464
• Molecular Formular: C10H5ClF3NO
• Molecular Mass: 247.6010096
• Monoisotopic Mass: 247.00117613
• SMILES: c1c(c2c(cc1)c(cc(n2)O)Cl)C(F)(F)F
• Canonical SMILES: Oc1cc(Cl)c2c(n1)c(ccc2)C(F)(F)F
• InChI: InChI=1S/C10H5ClF3NO/c11-7-4-8(16)15-9-5(7)2-1-3-6(9)10(12,13)14/h1-4H,(H,15,16)
• InChIKey: PQCSVYRBDRJKHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-(trifluoromethyl)quinolin-2-ol
• IUPAC Traditional name: 4-chloro-8-(trifluoromethyl)quinolin-2-ol
• Synonyms: 4-CHLORO-2-HYDROXY-8-TRIFLUOROMETHYLQUINOLINE

Database IDs

• CAS Number: 955288-52-5

CALCULATED PROPERTIES

• Acid pKa: 10.542528
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9036815
• LogD (pH = 7.4): 3.903377
• Log P: 3.9036858
• Molar Refractivity: 53.0522 cm^3
• Polarizability: 20.584301 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%