ethyl 4-chloro-6,8-difluoroquinoline-3-carboxylate

• ChemBase ID: 290415
• Molecular Formular: C12H8ClF2NO2
• Molecular Mass: 271.6472264
• Monoisotopic Mass: 271.02116262
• SMILES: O=C(c1c(Cl)c2cc(F)cc(F)c2nc1)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cc(cc2F)F
• InChI: InChI=1S/C12H8ClF2NO2/c1-2-18-12(17)8-5-16-11-7(10(8)13)3-6(14)4-9(11)15/h3-5H,2H2,1H3
• InChIKey: HLIWQEZYRYNMMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-6,8-difluoroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-6,8-difluoroquinoline-3-carboxylate
• Synonyms: Ethyl 4-chloro-6,8-difluoroquinoline-3-carboxylate; 4-Chloro-6,8-difluoroquinoline-3-carboxylic acid ethyl ester; Ethyl 4-chloro-6,8-difluoroquinoline-3-carboxylate; 4-氯-6,8-二氟喹啉-3-甲酸乙酯

Database IDs

• CAS Number: 150258-20-1
• MDL Number: MFCD00173353
• PubChem SID: 180675946
• PubChem CID: 1479089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3806338
• LogD (pH = 7.4): 3.3806338
• Log P: 3.3806338
• Molar Refractivity: 61.9908 cm^3
• Polarizability: 24.552034 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95+%