4-(2-aminophenoxy)benzonitrile

• ChemBase ID: 291335
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: N#Cc1ccc(Oc2ccccc2N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ccccc1N
• InChI: InChI=1S/C13H10N2O/c14-9-10-5-7-11(8-6-10)16-13-4-2-1-3-12(13)15/h1-8H,15H2
• InChIKey: SBJJVBACWYPFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 30202-92-7
• MDL Number: MFCD00458960
• PubChem SID: 180676866
• PubChem CID: 815649

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.499689
• LogD (pH = 7.4): 2.5006905
• Log P: 2.5007033
• Molar Refractivity: 62.7208 cm^3
• Polarizability: 23.632814 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%