5,7-dichloro-2-(trifluoromethyl)quinolin-4-ol

• ChemBase ID: 69985
• Molecular Formular: C10H4Cl2F3NO
• Molecular Mass: 282.0460696
• Monoisotopic Mass: 280.96220377
• SMILES: n1c(cc(c2c(cc(cc12)Cl)Cl)O)C(F)(F)F
• Canonical SMILES: Clc1cc(Cl)c2c(c1)nc(cc2O)C(F)(F)F
• InChI: InChI=1S/C10H4Cl2F3NO/c11-4-1-5(12)9-6(2-4)16-8(3-7(9)17)10(13,14)15/h1-3H,(H,16,17)
• InChIKey: UPYWRJPYAKQWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-2-(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 5,7-dichloro-2-(trifluoromethyl)quinolin-4-ol
• Synonyms: 5,7-Dichloro-2-(trifluoromethyl)quinolin-4-ol; 5,7-Dichloro-4-hydroxy-2-(trifluoromethyl)quinoline 97%; 5,7-Dichloro-4-hydroxy-2-(trifluoromethyl)quinoline

Database IDs

• CAS Number: 59108-13-3
• MDL Number: MFCD00173851
• PubChem SID: 162035710
• PubChem CID: 2736837

CALCULATED PROPERTIES

• Acid pKa: 9.159866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.29903
• LogD (pH = 7.4): 4.29179
• Log P: 4.2991233
• Molar Refractivity: 57.1715 cm^3
• Polarizability: 22.573929 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230(dec.)°C

Safety Information

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

Product Information

• Purity: 95+%; 97%