ethyl 4-chloro-6-fluoroquinoline-3-carboxylate

• ChemBase ID: 123027
• Molecular Formular: C12H9ClFNO2
• Molecular Mass: 253.6567632
• Monoisotopic Mass: 253.03058443
• SMILES: c1(c(c2c(nc1)ccc(c2)F)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cc(cc2)F
• InChI: InChI=1S/C12H9ClFNO2/c1-2-17-12(16)9-6-15-10-4-3-7(14)5-8(10)11(9)13/h3-6H,2H2,1H3
• InChIKey: PPHSOQWURBALSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 77779-49-8
• MDL Number: MFCD00173350
• PubChem SID: 162217380
• PubChem CID: 1479088

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.237914
• LogD (pH = 7.4): 3.2379317
• Log P: 3.237932
• Molar Refractivity: 61.7744 cm^3
• Polarizability: 24.790915 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.133

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 95%; 95+%