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

• ChemBase ID: 278048
• Molecular Formular: C7H8BrNO2
• Molecular Mass: 218.04792
• Monoisotopic Mass: 216.9738405
• SMILES: n1c(ccc(c1)Br)OCCO
• Canonical SMILES: OCCOc1ccc(cn1)Br
• InChI: InChI=1S/C7H8BrNO2/c8-6-1-2-7(9-5-6)11-4-3-10/h1-2,5,10H,3-4H2
• InChIKey: CUFNADWOLCRLNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13190751
• PubChem SID: 164333958
• PubChem CID: 23299788

CALCULATED PROPERTIES

• Acid pKa: 15.098974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2709934
• LogD (pH = 7.4): 1.27101
• Log P: 1.2710103
• Molar Refractivity: 44.5929 cm^3
• Polarizability: 17.369804 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): 1.496

Product Information

• Purity: 95%