ethyl 8-bromo-4-chloroquinoline-3-carboxylate

• ChemBase ID: 64931
• Molecular Formular: C12H9BrClNO2
• Molecular Mass: 314.56236
• Monoisotopic Mass: 312.95051821
• SMILES: c1cc(c2c(c1)c(c(cn2)C(=O)OCC)Cl)Br
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cccc2Br
• InChI: InChI=1S/C12H9BrClNO2/c1-2-17-12(16)8-6-15-11-7(10(8)14)4-3-5-9(11)13/h3-6H,2H2,1H3
• InChIKey: MLHAFVCMBUQWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-bromo-4-chloroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 8-bromo-4-chloroquinoline-3-carboxylate
• Synonyms: Ethyl 8-bromo-4-chloroquinoline-3-carboxylate; 8-Bromo-4-chloroquinoline-3-carboxylic acid ethyl ester; Ethyl 8-bromo-4-chloroquinoline-3-carboxylate

Database IDs

• CAS Number: 206258-97-1
• MDL Number: MFCD00173385
• PubChem SID: 162030670
• PubChem CID: 3418677

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.8639827
• Log P: 3.8639827
• Molar Refractivity: 69.1808 cm^3
• Polarizability: 27.911287 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8639758

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 95+%; 97%