2-bromo-4-tert-butylpyridine

• ChemBase ID: 88334
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: n1c(cc(cc1)C(C)(C)C)Br
• Canonical SMILES: Brc1nccc(c1)C(C)(C)C
• InChI: InChI=1S/C9H12BrN/c1-9(2,3)7-4-5-11-8(10)6-7/h4-6H,1-3H3
• InChIKey: JOACEYFXFYWUIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-tert-butylpyridine
• IUPAC Traditional name: 2-bromo-4-tert-butylpyridine
• Synonyms: 2-Bromo-4-(tert-butyl)pyridine; 2-bromo-4-tert-butylpyridine

Database IDs

• CAS Number: 50488-34-1
• PubChem SID: 162075307
• PubChem CID: 13183305

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2747757
• LogD (pH = 7.4): 3.2749026
• Log P: 3.2749043
• Molar Refractivity: 51.032 cm^3
• Polarizability: 19.51123 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 98%