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

• ChemBase ID: 60030
• Molecular Formular: C12H8F3NO3
• Molecular Mass: 271.1920296
• Monoisotopic Mass: 271.04562778
• SMILES: c1(c(=O)c2c(c(c(c(c2)F)F)F)[nH]c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2c(c1=O)cc(c(c2F)F)F
• InChI: InChI=1S/C12H8F3NO3/c1-2-19-12(18)6-4-16-10-5(11(6)17)3-7(13)8(14)9(10)15/h3-4H,2H2,1H3,(H,16,17)
• InChIKey: ONQDAESGZUODFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate
• Synonyms: 3-Ethoxycarbonyl-6,7,8-trifluoro-1,4-hydro-4-oxoquinoline; Ethyl 6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylate; Ethyl 6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate; 3-乙氧基羰基-6,7,8-三氟-1,4-氢-4-氧喹啉; 6,7,8-三氟-1,4-二氢-4-氧代-3-喹啉羧酸乙酯

Database IDs

• CAS Number: 79660-46-1
• MDL Number: MFCD00276021
• PubChem SID: 162025771; 24874219
• PubChem CID: 2733972

CALCULATED PROPERTIES

• Acid pKa: 5.0024033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1470249
• LogD (pH = 7.4): 1.430587
• Log P: 2.7013142
• Molar Refractivity: 61.2599 cm^3
• Polarizability: 21.756996 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C; 275 °C (dec.)(lit.)
• Hydrophobicity(logP): 1.247

Safety Information

• Storage Warning: IRRITANT
• RTECS: VB2009830
• German water hazard class: 2
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C12H8F3NO3

DETAILS

Sigma Aldrich - 521647

Packaging
10 g in glass bottle