6-(2,2-difluoroethoxy)pyridine-2-carbonitrile

• ChemBase ID: 244299
• Molecular Formular: C8H6F2N2O
• Molecular Mass: 184.1428464
• Monoisotopic Mass: 184.04481926
• SMILES: n1c(OCC(F)F)cccc1C#N
• Canonical SMILES: FC(COc1cccc(n1)C#N)F
• InChI: InChI=1S/C8H6F2N2O/c9-7(10)5-13-8-3-1-2-6(4-11)12-8/h1-3,7H,5H2
• InChIKey: SSYANEDKQYPCCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2-difluoroethoxy)pyridine-2-carbonitrile
• IUPAC Traditional name: 6-(2,2-difluoroethoxy)pyridine-2-carbonitrile
• Synonyms: 6-(2,2-difluoroethoxy)pyridine-2-carbonitrile

Database IDs

• MDL Number: MFCD22628499
• PubChem SID: 164300209
• PubChem CID: 71757473

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9006418
• LogD (pH = 7.4): 1.9006419
• Log P: 1.9006419
• Molar Refractivity: 40.5878 cm^3
• Polarizability: 15.245061 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.612

Product Information

• Purity: 95%