5-bromo-2-phenylpyridine

• ChemBase ID: 71278
• Molecular Formular: C11H8BrN
• Molecular Mass: 234.09192
• Monoisotopic Mass: 232.98401126
• SMILES: n1c(c2ccccc2)ccc(c1)Br
• Canonical SMILES: Brc1ccc(nc1)c1ccccc1
• InChI: InChI=1S/C11H8BrN/c12-10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-8H
• InChIKey: PRNGIODVYLTUKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-phenylpyridine
• IUPAC Traditional name: 5-bromo-2-phenylpyridine
• Synonyms: 5-Bromo-2-phenylpyridine; 5-Bromo-2-phenylpyridine; 5-溴-2-苯基吡啶

Database IDs

• CAS Number: 27012-25-5
• MDL Number: MFCD04114181
• PubChem SID: 162036868
• PubChem CID: 2762862

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5567198
• LogD (pH = 7.4): 3.557393
• Log P: 3.5574017
• Molar Refractivity: 56.2881 cm^3
• Polarizability: 23.033226 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%