2-(2-chlorophenoxy)pyridine-4-carbonitrile

• ChemBase ID: 259208
• Molecular Formular: C12H7ClN2O
• Molecular Mass: 230.64978
• Monoisotopic Mass: 230.02469053
• SMILES: N#Cc1cc(Oc2c(Cl)cccc2)ncc1
• Canonical SMILES: N#Cc1ccnc(c1)Oc1ccccc1Cl
• InChI: InChI=1S/C12H7ClN2O/c13-10-3-1-2-4-11(10)16-12-7-9(8-14)5-6-15-12/h1-7H
• InChIKey: MGQVZGPTGDVVIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenoxy)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(2-chlorophenoxy)pyridine-4-carbonitrile
• Synonyms: 2-(2-chlorophenoxy)pyridine-4-carbonitrile

Database IDs

• MDL Number: MFCD09063279
• PubChem SID: 164315118
• PubChem CID: 16763026

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: 23.482922 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.854

Product Information

• Purity: 95%