2-(3-bromophenyl)pyrimidine

• ChemBase ID: 90999
• Molecular Formular: C10H7BrN2
• Molecular Mass: 235.07998
• Monoisotopic Mass: 233.97926023
• SMILES: n1cccnc1c1cccc(c1)Br
• Canonical SMILES: Brc1cccc(c1)c1ncccn1
• InChI: InChI=1S/C10H7BrN2/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1-7H
• InChIKey: CETLQDSNTJEASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)pyrimidine
• IUPAC Traditional name: 2-(3-bromophenyl)pyrimidine
• Synonyms: 3-(Pyrimidin-2-yl)bromobenzene; 2-(3-Bromophenyl)pyrimidine 97%; 2-(3-Bromophenyl)pyrimidine

Database IDs

• CAS Number: 885468-36-0
• MDL Number: MFCD08056330
• PubChem SID: 162077703
• PubChem CID: 26967381

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.169737
• LogD (pH = 7.4): 3.1698072
• Log P: 3.1698081
• Molar Refractivity: 65.7562 cm^3
• Polarizability: 21.522875 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 95+%