3-bromo-2,6-dimethylpyridine

• ChemBase ID: 22289
• Molecular Formular: C7H8BrN
• Molecular Mass: 186.04912
• Monoisotopic Mass: 184.98401126
• SMILES: c1c(nc(c(c1)Br)C)C
• Canonical SMILES: Cc1ccc(c(n1)C)Br
• InChI: InChI=1S/C7H8BrN/c1-5-3-4-7(8)6(2)9-5/h3-4H,1-2H3
• InChIKey: TUJVGHCSNXCAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,6-dimethylpyridine
• IUPAC Traditional name: 3-bromo-2,6-dimethylpyridine
• Synonyms: 3-Bromo-2,6-dimethylpyridine; 3-Bromo-6-methyl-2-picoline; 3-Bromo-2,6-dimethylpyridine 98%; 3-Bromo-2,6-dimethylpyridine

Database IDs

• CAS Number: 3430-31-7
• MDL Number: MFCD00235164
• PubChem SID: 160985596
• PubChem CID: 603971

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.674289
• LogD (pH = 7.4): 1.7854424
• Log P: 1.7870663
• Molar Refractivity: 40.7069 cm^3
• Polarizability: 15.760737 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56-58°C
• Density: 1.431 g/mL at 25 °C
• Refractive Index: n20/D 1.552

Safety Information

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

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H8BrN

DETAILS

Sigma Aldrich - 734799

包装
1, 5 g in glass bottle