3-bromo-4-phenylpyridine

• ChemBase ID: 93017
• Molecular Formular: C11H8BrN
• Molecular Mass: 234.09192
• Monoisotopic Mass: 232.98401126
• SMILES: n1cc(c(cc1)c1ccccc1)Br
• Canonical SMILES: Brc1cnccc1c1ccccc1
• InChI: InChI=1S/C11H8BrN/c12-11-8-13-7-6-10(11)9-4-2-1-3-5-9/h1-8H
• InChIKey: LVNPADQPUYHCOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-phenylpyridine
• IUPAC Traditional name: 3-bromo-4-phenylpyridine
• Synonyms: (3-Bromopyridin-4-yl)benzene; 3-Bromo-4-phenylpyridine

Database IDs

• CAS Number: 88345-89-5
• MDL Number: MFCD04114247
• PubChem SID: 162079715
• PubChem CID: 2762928

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1654465
• LogD (pH = 7.4): 3.1714737
• Log P: 3.1715515
• Molar Refractivity: 56.6601 cm^3
• Polarizability: 23.03356 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48°C

Safety Information

• Storage Warning: Irritant