5-bromo-2-tert-butylpyridine

• ChemBase ID: 52688
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: c1(cnc(cc1)C(C)(C)C)Br
• Canonical SMILES: Brc1ccc(nc1)C(C)(C)C
• InChI: InChI=1S/C9H12BrN/c1-9(2,3)8-5-4-7(10)6-11-8/h4-6H,1-3H3
• InChIKey: HAJSOFXLKFWERP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-tert-butylpyridine
• IUPAC Traditional name: 5-bromo-2-tert-butylpyridine
• Synonyms: 5-Bromo-2-tert-butylpyridine

Database IDs

• CAS Number: 39919-58-9
• MDL Number: MFCD11847809
• PubChem SID: 162057451
• PubChem CID: 21041308

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4501114
• LogD (pH = 7.4): 3.4551678
• Log P: 3.4552326
• Molar Refractivity: 49.8178 cm^3
• Polarizability: 19.462776 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%