2-(2-bromo-4-methylphenoxy)pyridine-3-carbonitrile

• ChemBase ID: 285022
• Molecular Formular: C13H9BrN2O
• Molecular Mass: 289.12736
• Monoisotopic Mass: 287.98982492
• SMILES: c1(c(C#N)cccn1)Oc1c(cc(cc1)C)Br
• Canonical SMILES: N#Cc1cccnc1Oc1ccc(cc1Br)C
• InChI: InChI=1S/C13H9BrN2O/c1-9-4-5-12(11(14)7-9)17-13-10(8-15)3-2-6-16-13/h2-7H,1H3
• InChIKey: OSUWSVFZDVOKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-methylphenoxy)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(2-bromo-4-methylphenoxy)pyridine-3-carbonitrile
• Synonyms: 2-(2-bromo-4-methylphenoxy)pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD11156083
• PubChem SID: 180670553
• PubChem CID: 18194913

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9885883
• LogD (pH = 7.4): 3.9885883
• Log P: 3.9885883
• Molar Refractivity: 68.841 cm^3
• Polarizability: 26.127743 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 3.503

Product Information

• Purity: 95%