4-[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]benzene-1,2-dicarbonitrile

• ChemBase ID: 94659
• Molecular Formular: C13H6F8N2O
• Molecular Mass: 358.1867656
• Monoisotopic Mass: 358.03523858
• SMILES: N#Cc1ccc(cc1C#N)OCC(C(C(C(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: N#Cc1cc(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)ccc1C#N
• InChI: InChI=1S/C13H6F8N2O/c14-10(15)12(18,19)13(20,21)11(16,17)6-24-9-2-1-7(4-22)8(3-9)5-23/h1-3,10H,6H2
• InChIKey: REFYBJOBGWSSOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]benzene-1,2-dicarbonitrile
• IUPAC Traditional name: 4-[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]benzene-1,2-dicarbonitrile
• Synonyms: 4-[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]phthalonitrile; 4-[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]benzene-1,2-dicarbonitrile

Database IDs

• CAS Number: 121068-03-9
• MDL Number: MFCD00857608
• PubChem SID: 162081313
• PubChem CID: 44717321

CALCULATED PROPERTIES

• Acid pKa: 19.789541
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0960307
• LogD (pH = 7.4): 4.0960307
• Log P: 4.0960307
• Molar Refractivity: 62.5288 cm^3
• Polarizability: 22.96 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.926

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%