4-chloro-8-(difluoromethoxy)quinoline-3-carbonitrile

• ChemBase ID: 260962
• Molecular Formular: C11H5ClF2N2O
• Molecular Mass: 254.6200064
• Monoisotopic Mass: 254.00584691
• SMILES: c12c(ncc(c1Cl)C#N)c(OC(F)F)ccc2
• Canonical SMILES: N#Cc1cnc2c(c1Cl)cccc2OC(F)F
• InChI: InChI=1S/C11H5ClF2N2O/c12-9-6(4-15)5-16-10-7(9)2-1-3-8(10)17-11(13)14/h1-3,5,11H
• InChIKey: XJAHNXBZKKVNSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-(difluoromethoxy)quinoline-3-carbonitrile
• IUPAC Traditional name: 4-chloro-8-(difluoromethoxy)quinoline-3-carbonitrile
• Synonyms: 4-chloro-8-(difluoromethoxy)quinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09935093
• PubChem SID: 164316872
• PubChem CID: 24696435

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.3601284
• Log P: 3.3601284
• Molar Refractivity: 56.9778 cm^3
• Polarizability: 22.69661 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3601284

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.918

Product Information

• Purity: 95%