4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzonitrile

• ChemBase ID: 42309
• Molecular Formular: C13H6ClF3N2O
• Molecular Mass: 298.6477496
• Monoisotopic Mass: 298.01207516
• SMILES: c1(cnc(c(c1)Cl)Oc1ccc(cc1)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H6ClF3N2O/c14-11-5-9(13(15,16)17)7-19-12(11)20-10-3-1-8(6-18)2-4-10/h1-5,7H
• InChIKey: JDXQSEAWZDUBOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzonitrile
• IUPAC Traditional name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzonitrile
• Synonyms: 4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-oxy}benzenecarbonitrile; 4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}benzenecarbonitrile

Database IDs

• CAS Number: 95711-33-4
• MDL Number: MFCD00170203
• PubChem SID: 162047072
• PubChem CID: 2744478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1883073
• LogD (pH = 7.4): 4.1883073
• Log P: 4.1883073
• Molar Refractivity: 66.9555 cm^3
• Polarizability: 24.728104 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74 °C; 72-74°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%