2-[(5-bromopyridin-3-yl)oxy]ethan-1-ol

• ChemBase ID: 238417
• Molecular Formular: C7H8BrNO2
• Molecular Mass: 218.04792
• Monoisotopic Mass: 216.9738405
• SMILES: n1cc(cc(c1)OCCO)Br
• Canonical SMILES: OCCOc1cncc(c1)Br
• InChI: InChI=1S/C7H8BrNO2/c8-6-3-7(5-9-4-6)11-2-1-10/h3-5,10H,1-2H2
• InChIKey: XABUXSYPUWVAIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromopyridin-3-yl)oxy]ethan-1-ol
• IUPAC Traditional name: 2-[(5-bromopyridin-3-yl)oxy]ethanol
• Synonyms: 2-[(5-bromopyridin-3-yl)oxy]ethan-1-ol

Database IDs

• MDL Number: MFCD03788438
• PubChem SID: 164294327
• PubChem CID: 4362806

CALCULATED PROPERTIES

• Acid pKa: 15.102066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67511386
• LogD (pH = 7.4): 0.6765346
• Log P: 0.6765527
• Molar Refractivity: 44.2794 cm^3
• Polarizability: 17.36745 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 1.096

Product Information

• Purity: 95%