ethyl 4,6,8-trichloroquinoline-3-carboxylate

• ChemBase ID: 300624
• Molecular Formular: C12H8Cl3NO2
• Molecular Mass: 304.55642
• Monoisotopic Mass: 302.96206154
• SMILES: CCOC(=O)c1cnc2c(c1Cl)cc(cc2Cl)Cl
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cc(cc2Cl)Cl
• InChI: InChI=1S/C12H8Cl3NO2/c1-2-18-12(17)8-5-16-11-7(10(8)15)3-6(13)4-9(11)14/h3-5H,2H2,1H3
• InChIKey: HAPRHXIRCWGCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6,8-trichloroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4,6,8-trichloroquinoline-3-carboxylate
• Synonyms: 4,6,8-Trichloroquinoline-3-carboxylic acid ethyl ester; Ethyl 4,6,8-trichloroquinoline-3-carboxylate

Database IDs

• CAS Number: 31602-08-1
• MDL Number: MFCD00173373

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.303319
• LogD (pH = 7.4): 4.3033195
• Log P: 4.3033195
• Molar Refractivity: 71.1676 cm^3
• Polarizability: 28.925762 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%