ethyl 4,8-dichloroquinoline-3-carboxylate

• ChemBase ID: 123004
• Molecular Formular: C12H9Cl2NO2
• Molecular Mass: 270.11136
• Monoisotopic Mass: 269.00103389
• SMILES: c1(c(c2c(nc1)c(Cl)ccc2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cccc2Cl
• InChI: InChI=1S/C12H9Cl2NO2/c1-2-17-12(16)8-6-15-11-7(10(8)14)4-3-5-9(11)13/h3-6H,2H2,1H3
• InChIKey: HINLPSGAVZPTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,8-dichloroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4,8-dichloroquinoline-3-carboxylate
• Synonyms: ethyl 4,8-dichloroquinoline-3-carboxylate; 4,8-Dichloroquinoline-3-carboxylic acid ethyl ester; Ethyl 4,8-dichloroquinoline-3-carboxylate

Database IDs

• CAS Number: 56824-91-0
• MDL Number: MFCD00173351
• PubChem SID: 162217357
• PubChem CID: 728974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.699271
• LogD (pH = 7.4): 3.6992748
• Log P: 3.6992748
• Molar Refractivity: 66.3628 cm^3
• Polarizability: 27.009169 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%