4-(3-aminophenoxy)benzonitrile

• ChemBase ID: 270688
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: N#Cc1ccc(Oc2cc(N)ccc2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)Oc1cccc(c1)N
• InChI: InChI=1S/C13H10N2O/c14-9-10-4-6-12(7-5-10)16-13-3-1-2-11(15)8-13/h1-8H,15H2
• InChIKey: VYJJWRGHMIEDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminophenoxy)benzonitrile
• IUPAC Traditional name: 4-(3-aminophenoxy)benzonitrile
• Synonyms: 4-(3-aminophenoxy)benzonitrile

Database IDs

• MDL Number: MFCD00458959
• PubChem SID: 164326598
• PubChem CID: 4570145

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.496061
• LogD (pH = 7.4): 2.5006444
• Log P: 2.5007033
• Molar Refractivity: 62.7208 cm^3
• Polarizability: 23.631844 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.446

Product Information

• Purity: 95%