2-[4-(pyrimidin-2-yloxy)phenyl]acetonitrile

• ChemBase ID: 42379
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: c1(ncccn1)Oc1ccc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C12H9N3O/c13-7-6-10-2-4-11(5-3-10)16-12-14-8-1-9-15-12/h1-5,8-9H,6H2
• InChIKey: VGLKSOKLHZULPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyrimidin-2-yloxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(pyrimidin-2-yloxy)phenyl]acetonitrile
• Synonyms: 2-[4-(2-Pyrimidinyloxy)phenyl]acetonitrile; 2-[4-(pyrimidin-2-yloxy)phenyl]acetonitrile

Database IDs

• CAS Number: 339105-55-4
• MDL Number: MFCD01443818
• PubChem SID: 162047142
• PubChem CID: 2764393

CALCULATED PROPERTIES

• Acid pKa: 14.039888
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9245045
• LogD (pH = 7.4): 1.9245057
• Log P: 1.9245058
• Molar Refractivity: 59.196 cm^3
• Polarizability: 22.393473 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C; 85 - 87 °C; 85-87°C
• Hydrophobicity(logP): 1.208

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%