2-(6-bromopyridin-2-yl)propan-2-ol

• ChemBase ID: 294858
• Molecular Formular: C8H10BrNO
• Molecular Mass: 216.0751
• Monoisotopic Mass: 214.99457595
• SMILES: CC(C)(O)c1nc(Br)ccc1
• Canonical SMILES: Brc1cccc(n1)C(O)(C)C
• InChI: InChI=1S/C8H10BrNO/c1-8(2,11)6-4-3-5-7(9)10-6/h3-5,11H,1-2H3
• InChIKey: OXSDDDKLMCHNHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromopyridin-2-yl)propan-2-ol
• IUPAC Traditional name: 2-(6-bromopyridin-2-yl)propan-2-ol
• Synonyms: 2-(6-Bromopyridin-2-yl)propan-2-ol

Database IDs

• CAS Number: 638218-78-7
• MDL Number: MFCD16657880
• PubChem SID: 180680389
• PubChem CID: 22714301

CALCULATED PROPERTIES

• Acid pKa: 13.907658
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0454905
• LogD (pH = 7.4): 2.0455
• Log P: 2.0455003
• Molar Refractivity: 47.867 cm^3
• Polarizability: 18.453342 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%