6-(4-chlorophenoxy)pyridine-3-carbonitrile

• ChemBase ID: 86645
• Molecular Formular: C12H7ClN2O
• Molecular Mass: 230.64978
• Monoisotopic Mass: 230.02469053
• SMILES: N#Cc1cnc(cc1)Oc1ccc(cc1)Cl
• Canonical SMILES: N#Cc1ccc(nc1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C12H7ClN2O/c13-10-2-4-11(5-3-10)16-12-6-1-9(7-14)8-15-12/h1-6,8H
• InChIKey: DAHIOIPBXNVSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenoxy)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(4-chlorophenoxy)pyridine-3-carbonitrile
• Synonyms: 6-(4-Chlorophenoxy)nicotinonitrile

Database IDs

• CAS Number: 99902-70-2
• MDL Number: MFCD00221203
• PubChem SID: 162073761
• PubChem CID: 514826

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.310459
• LogD (pH = 7.4): 3.310459
• Log P: 3.310459
• Molar Refractivity: 60.9818 cm^3
• Polarizability: 23.456213 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-131°C

Safety Information

• Storage Warning: Harmful