2-(4-bromopyridin-2-yl)propan-2-ol

• ChemBase ID: 294664
• Molecular Formular: C8H10BrNO
• Molecular Mass: 216.0751
• Monoisotopic Mass: 214.99457595
• SMILES: CC(O)(c1nccc(Br)c1)C
• Canonical SMILES: CC(c1nccc(c1)Br)(O)C
• InChI: InChI=1S/C8H10BrNO/c1-8(2,11)7-5-6(9)3-4-10-7/h3-5,11H,1-2H3
• InChIKey: CLVXFESSKJLAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromopyridin-2-yl)propan-2-ol
• IUPAC Traditional name: 2-(4-bromopyridin-2-yl)propan-2-ol
• Synonyms: 2-(4-Bromopyridin-2-yl)propan-2-ol

Database IDs

• CAS Number: 477252-20-3
• MDL Number: MFCD13190619
• PubChem SID: 180680195
• PubChem CID: 22391969

CALCULATED PROPERTIES

• Acid pKa: 13.873939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8363993
• LogD (pH = 7.4): 1.8399329
• Log P: 1.8399782
• Molar Refractivity: 47.0248 cm^3
• Polarizability: 18.400112 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%