8-chloro-2-(2,5-dichlorophenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25594
• Molecular Formular: C16H8Cl3NO2
• Molecular Mass: 352.59922
• Monoisotopic Mass: 350.96206154
• SMILES: n1c(c2c(ccc(c2)Cl)Cl)cc(c2c1c(Cl)ccc2)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2)Cl
• InChI: InChI=1S/C16H8Cl3NO2/c17-8-4-5-12(18)11(6-8)14-7-10(16(21)22)9-2-1-3-13(19)15(9)20-14/h1-7H,(H,21,22)
• InChIKey: VFLRDGBLIXVCAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(2,5-dichlorophenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-chloro-2-(2,5-dichlorophenyl)quinoline-4-carboxylic acid
• Synonyms: 8-Chloro-2-(2,5-dichlorophenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422159
• PubChem SID: 160988901
• PubChem CID: 4397592

CALCULATED PROPERTIES

• Acid pKa: 3.561096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.700821
• LogD (pH = 7.4): 2.2774677
• Log P: 5.633693
• Molar Refractivity: 86.4141 cm^3
• Polarizability: 35.85262 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false