3-(4-aminophenoxy)benzonitrile

• ChemBase ID: 272558
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: N#Cc1cc(Oc2ccc(N)cc2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)Oc1ccc(cc1)N
• InChI: InChI=1S/C13H10N2O/c14-9-10-2-1-3-13(8-10)16-12-6-4-11(15)5-7-12/h1-8H,15H2
• InChIKey: VIAKQBRLRUIQHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11133080
• PubChem SID: 164328468
• PubChem CID: 28401834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4826632
• LogD (pH = 7.4): 2.5004714
• Log P: 2.5007033
• Molar Refractivity: 62.7208 cm^3
• Polarizability: 23.631474 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 2.446

Product Information

• Purity: 95%