4-(4-cyanophenoxy)benzonitrile

• ChemBase ID: 7909
• Molecular Formular: C14H8N2O
• Molecular Mass: 220.22612
• Monoisotopic Mass: 220.06366289
• SMILES: c1c(ccc(c1)Oc1ccc(cc1)C#N)C#N
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ccc(cc1)C#N
• InChI: InChI=1S/C14H8N2O/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-8H
• InChIKey: RSAUOQFEFINEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyanophenoxy)benzonitrile
• IUPAC Traditional name: 4-(4-cyanophenoxy)benzonitrile
• Synonyms: 4-Cyanophenyl ether

Database IDs

• CAS Number: 6508-04-9
• MDL Number: MFCD00070640
• PubChem SID: 160971216
• PubChem CID: 81004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1857255
• LogD (pH = 7.4): 3.1857255
• Log P: 3.1857255
• Molar Refractivity: 63.742 cm^3
• Polarizability: 24.317516 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-186°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false