ethyl 1-ethyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 140664
• Molecular Formular: C14H12F3NO3
• Molecular Mass: 299.2451896
• Monoisotopic Mass: 299.07692791
• SMILES: CCn1cc(c(=O)c2c1c(c(c(c2)F)F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CC)c2c(c1=O)cc(c(c2F)F)F
• InChI: InChI=1S/C14H12F3NO3/c1-3-18-6-8(14(20)21-4-2)13(19)7-5-9(15)10(16)11(17)12(7)18/h5-6H,3-4H2,1-2H3
• InChIKey: LWLLHOVWIFISMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-ethyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
• Synonyms: Ethyl 1-ethyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate; Ethyl 1-ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate; 1-Ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid ethyl ester; Ethyl 1-ethyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate; 1-乙基-6,7,8-三氟-1,4-二氢-4-氧代-3-喹啉甲酸乙酯; 三氟-1,4-二氢-4-氧代-3-喹啉甲酸乙酯

Database IDs

• CAS Number: 100501-62-0
• EC Number: 405-880-3
• MDL Number: MFCD00276022
• PubChem SID: 24885389; 162234905
• PubChem CID: 5140913

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8940547
• LogD (pH = 7.4): 2.8940547
• Log P: 2.8940547
• Molar Refractivity: 70.2433 cm^3
• Polarizability: 25.350346 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-208 °C; 204-208°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 43-52/53
• Safety Statements: 24-37-61
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H402-H412; H317-H412
• GHS Precautionary statements: P273-P280; P280G-P262-P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 97% (dry wt.), may cont. up to 5% water; 98%
• Empirical Formula (Hill Notation): C14H12F3NO3

DETAILS

Sigma Aldrich - 677701

Packaging
25 g in glass bottle