8-chloro-6-(trifluoromethyl)-1,4-dihydroquinolin-4-one

• ChemBase ID: 43807
• Molecular Formular: C10H5ClF3NO
• Molecular Mass: 247.6010096
• Monoisotopic Mass: 247.00117613
• SMILES: c12c(c(cc(C(F)(F)F)c1)Cl)[nH]ccc2=O
• Canonical SMILES: O=c1cc[nH]c2c1cc(cc2Cl)C(F)(F)F
• InChI: InChI=1S/C10H5ClF3NO/c11-7-4-5(10(12,13)14)3-6-8(16)1-2-15-9(6)7/h1-4H,(H,15,16)
• InChIKey: XGNFVJUPOHMFJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-6-(trifluoromethyl)-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-chloro-6-(trifluoromethyl)-1H-quinolin-4-one
• Synonyms: 8-Chloro-6-(trifluoromethyl)-4(1H)-quinolinone

Database IDs

• MDL Number: MFCD12827776
• PubChem SID: 162048570
• PubChem CID: 45588298

CALCULATED PROPERTIES

• Acid pKa: 10.244343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4318156
• LogD (pH = 7.4): 3.431233
• Log P: 3.431823
• Molar Refractivity: 55.7972 cm^3
• Polarizability: 19.27047 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 - 286 °C; 285-286°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%