ethyl 4,6-dichloroquinoline-3-carboxylate

• ChemBase ID: 123024
• Molecular Formular: C12H9Cl2NO2
• Molecular Mass: 270.11136
• Monoisotopic Mass: 269.00103389
• SMILES: c1(c(c2c(nc1)ccc(c2)Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cc(cc2)Cl
• InChI: InChI=1S/C12H9Cl2NO2/c1-2-17-12(16)9-6-15-10-4-3-7(13)5-8(10)11(9)14/h3-6H,2H2,1H3
• InChIKey: BSSNTDZRVNQGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dichloroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4,6-dichloroquinoline-3-carboxylate
• Synonyms: ethyl 4,6-dichloroquinoline-3-carboxylate; 4,6-Dichloroquinoline-3-carboxylic acid ethyl ester; Ethyl 4,6-dichloroquinoline-3-carboxylate

Database IDs

• CAS Number: 21168-41-2
• MDL Number: MFCD00173348
• PubChem SID: 162217377
• PubChem CID: 1479087

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6992586
• LogD (pH = 7.4): 3.6992745
• Log P: 3.6992748
• Molar Refractivity: 66.3628 cm^3
• Polarizability: 26.983746 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%