4-[(5-bromopyrimidin-2-yl)oxy]benzonitrile

• ChemBase ID: 42863
• Molecular Formular: C11H6BrN3O
• Molecular Mass: 276.08884
• Monoisotopic Mass: 274.96942383
• SMILES: c1c(cnc(n1)Oc1ccc(cc1)C#N)Br
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ncc(cn1)Br
• InChI: InChI=1S/C11H6BrN3O/c12-9-6-14-11(15-7-9)16-10-3-1-8(5-13)2-4-10/h1-4,6-7H
• InChIKey: MNHXPHIQLKAJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-bromopyrimidin-2-yl)oxy]benzonitrile
• IUPAC Traditional name: 4-[(5-bromopyrimidin-2-yl)oxy]benzonitrile
• Synonyms: 4-[(5-Bromo-2-pyrimidinyl)oxy]benzenecarbonitrile

Database IDs

• CAS Number: 887430-98-0
• MDL Number: MFCD03646339
• PubChem SID: 162047626
• PubChem CID: 3392625

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8536572
• LogD (pH = 7.4): 2.8536575
• Log P: 2.8536575
• Molar Refractivity: 62.2535 cm^3
• Polarizability: 23.557219 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147 °C; 145-147°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%