4-(pyridin-3-yloxy)benzonitrile hydrochloride

• ChemBase ID: 264865
• Molecular Formular: C12H9ClN2O
• Molecular Mass: 232.66566
• Monoisotopic Mass: 232.0403406
• SMILES: N#Cc1ccc(Oc2cnccc2)cc1.Cl
• Canonical SMILES: N#Cc1ccc(cc1)Oc1cccnc1.Cl
• InChI: InChI=1S/C12H8N2O.ClH/c13-8-10-3-5-11(6-4-10)15-12-2-1-7-14-9-12;/h1-7,9H;1H
• InChIKey: NNMPIKVRSVMYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yloxy)benzonitrile hydrochloride
• IUPAC Traditional name: 4-(pyridin-3-yloxy)benzonitrile hydrochloride
• Synonyms: 4-(pyridin-3-yloxy)benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD14705656
• PubChem SID: 164320775
• PubChem CID: 47002308

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.064643
• LogD (pH = 7.4): 2.1113195
• Log P: 2.1119568
• Molar Refractivity: 55.8635 cm^3
• Polarizability: 21.587517 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.176

Product Information

• Purity: 95%