2-bromo-6-tert-butylpyridine

• ChemBase ID: 294227
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: CC(c1cccc(Br)n1)(C)C
• Canonical SMILES: Brc1cccc(n1)C(C)(C)C
• InChI: InChI=1S/C9H12BrN/c1-9(2,3)7-5-4-6-8(10)11-7/h4-6H,1-3H3
• InChIKey: QMVOIXCANJLTGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-tert-butylpyridine
• IUPAC Traditional name: 2-bromo-6-tert-butylpyridine
• Synonyms: 2-Bromo-6-tert-butylpyridine

Database IDs

• CAS Number: 195044-14-5
• PubChem SID: 180679758
• PubChem CID: 22113415

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.660689
• LogD (pH = 7.4): 3.6607537
• Log P: 3.6607547
• Molar Refractivity: 50.66 cm^3
• Polarizability: 19.513195 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%