3,5-dibromopyridin-2-ol

• ChemBase ID: 89248
• Molecular Formular: C5H3Br2NO
• Molecular Mass: 252.89142
• Monoisotopic Mass: 250.85813772
• SMILES: n1c(c(cc(c1)Br)Br)O
• Canonical SMILES: Brc1cnc(c(c1)Br)O
• InChI: InChI=1S/C5H3Br2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)
• InChIKey: XIFRODWVHSZAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromopyridin-2-ol
• IUPAC Traditional name: 3,5-dibromopyridin-2-ol
• Synonyms: 3,5-Dibromo-2-hydroxypyridine; 3,5-Dibromo-2-pyridinol; 3,5-Dibromo-2-hydroxypyridine; 3,5-二溴-2-羟基吡啶

Database IDs

• CAS Number: 13472-81-6
• EC Number: 000-000-0
• MDL Number: MFCD00023472
• Beilstein Number: 119389
• PubChem SID: 162076130
• PubChem CID: 642826

CALCULATED PROPERTIES

• Acid pKa: 9.440869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5839217
• LogD (pH = 7.4): 2.5800889
• Log P: 2.5839708
• Molar Refractivity: 41.4411 cm^3
• Polarizability: 16.1819 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 210°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%