5-bromo-2-phenoxypyrimidine

• ChemBase ID: 66609
• Molecular Formular: C10H7BrN2O
• Molecular Mass: 251.07938
• Monoisotopic Mass: 249.97417485
• SMILES: c1(ncc(cn1)Br)Oc1ccccc1
• Canonical SMILES: Brc1cnc(nc1)Oc1ccccc1
• InChI: InChI=1S/C10H7BrN2O/c11-8-6-12-10(13-7-8)14-9-4-2-1-3-5-9/h1-7H
• InChIKey: ZFECRMYYOMVREH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-phenoxypyrimidine
• IUPAC Traditional name: 5-bromo-2-phenoxypyrimidine
• Synonyms: 5-Bromo-2-phenoxypyrimidine

Database IDs

• CAS Number: 257280-25-4
• MDL Number: MFCD03646346
• PubChem SID: 162032346
• PubChem CID: 642842

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9975612
• LogD (pH = 7.4): 2.9975612
• Log P: 2.9975612
• Molar Refractivity: 56.5319 cm^3
• Polarizability: 21.691132 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%