2-(4-methoxyphenoxy)benzonitrile

• ChemBase ID: 40075
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: c1(c(Oc2ccc(cc2)OC)cccc1)C#N
• Canonical SMILES: COc1ccc(cc1)Oc1ccccc1C#N
• InChI: InChI=1S/C14H11NO2/c1-16-12-6-8-13(9-7-12)17-14-5-3-2-4-11(14)10-15/h2-9H,1H3
• InChIKey: POUCYJIZEHTDSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxy)benzonitrile
• IUPAC Traditional name: 2-(4-methoxyphenoxy)benzonitrile
• Synonyms: 2-(4-Methoxyphenoxy)benzenecarbonitrile

Database IDs

• MDL Number: MFCD02082665
• PubChem SID: 162044838
• PubChem CID: 2767824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.171958
• LogD (pH = 7.4): 3.171958
• Log P: 3.171958
• Molar Refractivity: 64.4836 cm^3
• Polarizability: 25.005629 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%