4-bromo-2,6-dimethylpyridine

• ChemBase ID: 68811
• Molecular Formular: C7H8BrN
• Molecular Mass: 186.04912
• Monoisotopic Mass: 184.98401126
• SMILES: c1(cc(cc(n1)C)Br)C
• Canonical SMILES: Brc1cc(C)nc(c1)C
• InChI: InChI=1S/C7H8BrN/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3
• InChIKey: VTRFAYHJKSKHGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-dimethylpyridine
• IUPAC Traditional name: 4-bromo-2,6-dimethylpyridine
• Synonyms: 2,6-Dimethyl-4-bromopyridine; 4-Bromo-2,6-dimethylpyridine

Database IDs

• CAS Number: 5093-70-9
• MDL Number: MFCD00671475
• PubChem SID: 162034541
• PubChem CID: 13081735

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5012963
• LogD (pH = 7.4): 1.7819487
• Log P: 1.7870663
• Molar Refractivity: 40.7069 cm^3
• Polarizability: 15.755442 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%