4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzonitrile

• ChemBase ID: 8911
• Molecular Formular: C13H7F3N2O
• Molecular Mass: 264.2026896
• Monoisotopic Mass: 264.05104751
• SMILES: c1(cnc(Oc2ccc(cc2)C#N)cc1)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H7F3N2O/c14-13(15,16)10-3-6-12(18-8-10)19-11-4-1-9(7-17)2-5-11/h1-6,8H
• InChIKey: IPRJCIVGKWLASQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzonitrile
• IUPAC Traditional name: 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzonitrile
• Synonyms: 2-(4-Cyanophenoxy)-5-(trifluoromethyl)pyridine; 4-{[5-(Trifluoromethyl)pyridin-2-yl]oxy}benzonitrile 97%; 4-{[5-(Trifluoromethyl)-2-pyridinyl] oxy}benzenecarbonitrile; 4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}benzenecarbonitrile; 4-((5-(TrifluoroMethyl)pyridin-2-yl)oxy)benzonitrile

Database IDs

• CAS Number: 175277-01-7
• MDL Number: MFCD00173780
• PubChem SID: 160972218
• PubChem CID: 720365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5842545
• LogD (pH = 7.4): 3.5842626
• Log P: 3.5842628
• Molar Refractivity: 62.1507 cm^3
• Polarizability: 22.716415 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85°C; 88 - 89 °C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 98%