2-bromo-3-iodo-5-methylpyridine

• ChemBase ID: 71273
• Molecular Formular: C6H5BrIN
• Molecular Mass: 297.91907
• Monoisotopic Mass: 296.86500917
• SMILES: n1c(c(cc(c1)C)I)Br
• Canonical SMILES: Cc1cnc(c(c1)I)Br
• InChI: InChI=1S/C6H5BrIN/c1-4-2-5(8)6(7)9-3-4/h2-3H,1H3
• InChIKey: JRDURDSKNUSNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-iodo-5-methylpyridine
• IUPAC Traditional name: 2-bromo-3-iodo-5-methylpyridine
• Synonyms: 2-Bromo-3-iodo-5-methylpyridine; 6-Bromo-5-iodo-3-picoline; 2-Bromo-3-iodo-5-methylpyridine; 2-溴-3-碘-5-甲基吡啶

Database IDs

• CAS Number: 65550-82-5
• MDL Number: MFCD09037463
• PubChem SID: 162036863
• PubChem CID: 42553025

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.172211
• LogD (pH = 7.4): 3.1722138
• Log P: 3.1722138
• Molar Refractivity: 50.7698 cm^3
• Polarizability: 19.57214 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°C

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%