2-(5-bromopyridin-3-yl)propan-2-ol

• ChemBase ID: 310052
• Molecular Formular: C8H10BrNO
• Molecular Mass: 216.0751
• Monoisotopic Mass: 214.99457595
• SMILES: c1(C(O)(C)C)cc(Br)cnc1
• Canonical SMILES: CC(c1cncc(c1)Br)(O)C
• InChI: InChI=1S/C8H10BrNO/c1-8(2,11)6-3-7(9)5-10-4-6/h3-5,11H,1-2H3
• InChIKey: BTIWBTYSCGIKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromopyridin-3-yl)propan-2-ol
• IUPAC Traditional name: 2-(5-bromopyridin-3-yl)propan-2-ol
• Synonyms: 2-(5-bromo-3-pyridinyl)-2-propanol

Database IDs

• CAS Number: 40472-88-6
• MDL Number: MFCD16988536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4529054
• LogD (pH = 7.4): 1.4541124
• Log P: 1.4541279
• Molar Refractivity: 47.3968 cm^3
• Polarizability: 18.403204 Å^3
• Polar Surface Area: 33.12 Å^2