4-chloro-6-(difluoromethoxy)-2-methylquinoline

• ChemBase ID: 278407
• Molecular Formular: C11H8ClF2NO
• Molecular Mass: 243.6371264
• Monoisotopic Mass: 243.026248
• SMILES: c12c(nc(cc1Cl)C)ccc(c2)OC(F)F
• Canonical SMILES: FC(Oc1ccc2c(c1)c(Cl)cc(n2)C)F
• InChI: InChI=1S/C11H8ClF2NO/c1-6-4-9(12)8-5-7(16-11(13)14)2-3-10(8)15-6/h2-5,11H,1H3
• InChIKey: BLNIWCHICBNKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(difluoromethoxy)-2-methylquinoline
• IUPAC Traditional name: 4-chloro-6-(difluoromethoxy)-2-methylquinoline
• Synonyms: 4-chloro-6-(difluoromethoxy)-2-methylquinoline

Database IDs

• MDL Number: MFCD12115209
• PubChem SID: 164334317
• PubChem CID: 43668822

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6196208
• LogD (pH = 7.4): 3.6351998
• Log P: 3.6354022
• Molar Refractivity: 55.8477 cm^3
• Polarizability: 22.555105 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 4.019

Product Information

• Purity: 95%