4-(pyrimidin-2-yloxy)benzonitrile

• ChemBase ID: 44695
• Molecular Formular: C11H7N3O
• Molecular Mass: 197.19278
• Monoisotopic Mass: 197.05891186
• SMILES: c1cnc(nc1)Oc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C11H7N3O/c12-8-9-2-4-10(5-3-9)15-11-13-6-1-7-14-11/h1-7H
• InChIKey: GJOHLRSDLHLMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrimidin-2-yloxy)benzonitrile
• IUPAC Traditional name: 4-(pyrimidin-2-yloxy)benzonitrile
• Synonyms: 4-(2-Pyrimidinyloxy)benzenecarbonitrile; 4-(pyrimidin-2-yloxy)benzonitrile

Database IDs

• MDL Number: MFCD01927046
• PubChem SID: 162049458
• PubChem CID: 901072

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0849037
• LogD (pH = 7.4): 2.084905
• Log P: 2.084905
• Molar Refractivity: 54.6307 cm^3
• Polarizability: 20.70222 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C
• Hydrophobicity(logP): 1.219

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%