2-(4-aminophenoxy)benzonitrile

• ChemBase ID: 263090
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: N#Cc1c(Oc2ccc(N)cc2)cccc1
• Canonical SMILES: N#Cc1ccccc1Oc1ccc(cc1)N
• InChI: InChI=1S/C13H10N2O/c14-9-10-3-1-2-4-13(10)16-12-7-5-11(15)6-8-12/h1-8H,15H2
• InChIKey: TULFOUYGBDHHPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenoxy)benzonitrile
• IUPAC Traditional name: 2-(4-aminophenoxy)benzonitrile
• Synonyms: 2-(4-aminophenoxy)benzonitrile

Database IDs

• MDL Number: MFCD04966883
• PubChem SID: 164319000
• PubChem CID: 4715014

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.483495
• LogD (pH = 7.4): 2.5004823
• Log P: 2.5007033
• Molar Refractivity: 62.7208 cm^3
• Polarizability: 23.6336 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.446

Product Information

• Purity: 95%