ethyl 4-chloro-5,7-difluoroquinoline-3-carboxylate

• ChemBase ID: 297505
• Molecular Formular: C12H8ClF2NO2
• Molecular Mass: 271.6472264
• Monoisotopic Mass: 271.02116262
• SMILES: CCOC(=O)c1cnc2cc(cc(c2c1Cl)F)F
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)c(F)cc(c2)F
• InChI: InChI=1S/C12H8ClF2NO2/c1-2-18-12(17)7-5-16-9-4-6(14)3-8(15)10(9)11(7)13/h3-5H,2H2,1H3
• InChIKey: IEGYWXRVOVIAMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-5,7-difluoroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-5,7-difluoroquinoline-3-carboxylate
• Synonyms: 4-Chloro-5,7-difluorolquinoline-3-carboxylic acid ethyl ester; Ethyl 4-chloro-5,7-difluoroquinoline-3-carboxylate; 4-氯-5,7-二氟喹啉-3-甲酸乙酯

Database IDs

• CAS Number: 311346-69-7
• MDL Number: MFCD00173416
• PubChem SID: 180683036
• PubChem CID: 3743835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3806083
• LogD (pH = 7.4): 3.3806336
• Log P: 3.3806338
• Molar Refractivity: 61.9908 cm^3
• Polarizability: 24.558062 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: 99%