6-(4-chlorophenoxy)pyridine-2-carbonitrile

• ChemBase ID: 236371
• Molecular Formular: C12H7ClN2O
• Molecular Mass: 230.64978
• Monoisotopic Mass: 230.02469053
• SMILES: n1c(Oc2ccc(Cl)cc2)cccc1C#N
• Canonical SMILES: N#Cc1cccc(n1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C12H7ClN2O/c13-9-4-6-11(7-5-9)16-12-3-1-2-10(8-14)15-12/h1-7H
• InChIKey: XFMUDOIBPSZDKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenoxy)pyridine-2-carbonitrile
• IUPAC Traditional name: 6-(4-chlorophenoxy)pyridine-2-carbonitrile
• Synonyms: 6-(4-chlorophenoxy)pyridine-2-carbonitrile

Database IDs

• MDL Number: MFCD20090541
• PubChem SID: 164292281
• PubChem CID: 64593786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6963093
• LogD (pH = 7.4): 3.6963093
• Log P: 3.6963093
• Molar Refractivity: 60.6098 cm^3
• Polarizability: 23.461813 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 3.284

Product Information

• Purity: 95%