4,6-dichloro-2-(trifluoromethyl)quinoline

• ChemBase ID: 94912
• Molecular Formular: C10H4Cl2F3N
• Molecular Mass: 266.0466696
• Monoisotopic Mass: 264.96728915
• SMILES: n1c(cc(c2c1ccc(c2)Cl)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc2c(c1)c(Cl)cc(n2)C(F)(F)F
• InChI: InChI=1S/C10H4Cl2F3N/c11-5-1-2-8-6(3-5)7(12)4-9(16-8)10(13,14)15/h1-4H
• InChIKey: HYBXFYJUELGZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4,6-dichloro-2-(trifluoromethyl)quinoline
• Synonyms: 4,6-Dichloro-2-(trifluoromethyl)quinoline 97%

Database IDs

• CAS Number: 18706-33-7
• MDL Number: MFCD00276578
• PubChem SID: 162081566
• PubChem CID: 2736875

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6026883
• LogD (pH = 7.4): 4.602689
• Log P: 4.602689
• Molar Refractivity: 55.1906 cm^3
• Polarizability: 21.863653 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107°C

Safety Information

• Storage Warning: Irritant