3,5-dibromo-4-methylpyridine

• ChemBase ID: 51706
• Molecular Formular: C6H5Br2N
• Molecular Mass: 250.9186
• Monoisotopic Mass: 248.87887317
• SMILES: c1c(c(c(cn1)Br)C)Br
• Canonical SMILES: Brc1cncc(c1C)Br
• InChI: InChI=1S/C6H5Br2N/c1-4-5(7)2-9-3-6(4)8/h2-3H,1H3
• InChIKey: BNCGUATWCKZLLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-4-methylpyridine
• IUPAC Traditional name: 3,5-dibromo-4-methylpyridine
• Synonyms: 3,5-Dibromo-4-picoline; 3,5-Dibromo-4-methylpyridine; 3,5-Dibromo-4-methylpyridine; 3,5-二溴-4-甲基吡啶

Database IDs

• CAS Number: 3430-23-7
• EC Number: 000-000-0
• MDL Number: MFCD00128859
• Beilstein Number: 1364818
• PubChem SID: 162056469
• PubChem CID: 819338

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8057117
• LogD (pH = 7.4): 2.8064902
• Log P: 2.8065
• Molar Refractivity: 44.1879 cm^3
• Polarizability: 17.131947 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 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: 97%; 98%