4-chloro-6,7,8-trifluoro-2-methylquinoline

• ChemBase ID: 276074
• Molecular Formular: C10H5ClF3N
• Molecular Mass: 231.6016096
• Monoisotopic Mass: 231.00626151
• SMILES: c12c(c(c(cc1c(cc(n2)C)Cl)F)F)F
• Canonical SMILES: Cc1cc(Cl)c2c(n1)c(F)c(c(c2)F)F
• InChI: InChI=1S/C10H5ClF3N/c1-4-2-6(11)5-3-7(12)8(13)9(14)10(5)15-4/h2-3H,1H3
• InChIKey: HQUHDAZFRVRKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6,7,8-trifluoro-2-methylquinoline
• IUPAC Traditional name: 4-chloro-6,7,8-trifluoro-2-methylquinoline
• Synonyms: 4-chloro-6,7,8-trifluoro-2-methylquinoline

Database IDs

• MDL Number: MFCD09907367
• PubChem SID: 164331984
• PubChem CID: 15151234

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2944179
• LogD (pH = 7.4): 3.2944212
• Log P: 3.2944212
• Molar Refractivity: 50.0248 cm^3
• Polarizability: 19.726927 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 3.646

Product Information

• Purity: 95%