5-bromo-2-phenylpyrimidine

• ChemBase ID: 67059
• Molecular Formular: C10H7BrN2
• Molecular Mass: 235.07998
• Monoisotopic Mass: 233.97926023
• SMILES: c1(ncc(cn1)Br)c1ccccc1
• Canonical SMILES: Brc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C10H7BrN2/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-7H
• InChIKey: ZZKCBZDJCZZPSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38696-20-7
• MDL Number: MFCD09999220
• PubChem SID: 162032795
• PubChem CID: 14387745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1697996
• LogD (pH = 7.4): 3.169808
• Log P: 3.1698081
• Molar Refractivity: 65.7562 cm^3
• Polarizability: 21.532274 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%