ethyl 6-bromo-4-chloroquinoline-3-carboxylate

• ChemBase ID: 41840
• Molecular Formular: C12H9BrClNO2
• Molecular Mass: 314.56236
• Monoisotopic Mass: 312.95051821
• SMILES: c1(c(c2c(nc1)ccc(c2)Br)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cc(cc2)Br
• InChI: InChI=1S/C12H9BrClNO2/c1-2-17-12(16)9-6-15-10-4-3-7(13)5-8(10)11(9)14/h3-6H,2H2,1H3
• InChIKey: YGMLKBFPHVLHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromo-4-chloroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-bromo-4-chloroquinoline-3-carboxylate
• Synonyms: Ethyl 6-bromo-4-chloro-3-quinolinecarboxylate; 6-Bromo-4-chloroquinoline-3-carboxylic acid ethyl ester; Ethyl 6-bromo-4-chloroquinoline-3-carboxylate

Database IDs

• CAS Number: 206257-39-8
• MDL Number: MFCD00173367
• PubChem SID: 162046603
• PubChem CID: 2764138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.863966
• LogD (pH = 7.4): 3.8639824
• Log P: 3.8639827
• Molar Refractivity: 69.1808 cm^3
• Polarizability: 27.903053 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102 °C; 100-102°C

Safety Information

• Storage Condition: Store under N2, Hygroscopic
• 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-P501A

Product Information

• Purity: >95%; >97%; 97%