4-(4-hydroxyphenoxy)benzonitrile

• ChemBase ID: 286054
• Molecular Formular: C13H9NO2
• Molecular Mass: 211.21606
• Monoisotopic Mass: 211.06332853
• SMILES: N#Cc1ccc(Oc2ccc(cc2)O)cc1
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ccc(cc1)O
• InChI: InChI=1S/C13H9NO2/c14-9-10-1-5-12(6-2-10)16-13-7-3-11(15)4-8-13/h1-8,15H
• InChIKey: VAOVNHCRRUOGON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxyphenoxy)benzonitrile
• IUPAC Traditional name: 4-(4-hydroxyphenoxy)benzonitrile
• Synonyms: 4-(4-hydroxyphenoxy)benzonitrile

Database IDs

• MDL Number: MFCD01360182
• PubChem SID: 180671585
• PubChem CID: 4522712

CALCULATED PROPERTIES

• Acid pKa: 9.528616
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0260234
• LogD (pH = 7.4): 3.022864
• Log P: 3.026064
• Molar Refractivity: 60.0013 cm^3
• Polarizability: 23.086748 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 3.006

Product Information

• Purity: 95%