3,5-dibromopyridine-4-carboxylic acid

• ChemBase ID: 66022
• Molecular Formular: C6H3Br2NO2
• Molecular Mass: 280.90152
• Monoisotopic Mass: 278.85305234
• SMILES: c1c(c(c(cn1)Br)C(=O)O)Br
• Canonical SMILES: OC(=O)c1c(Br)cncc1Br
• InChI: InChI=1S/C6H3Br2NO2/c7-3-1-9-2-4(8)5(3)6(10)11/h1-2H,(H,10,11)
• InChIKey: LRKLXFGPVUZEDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromopyridine-4-carboxylic acid
• IUPAC Traditional name: 3,5-dibromopyridine-4-carboxylic acid
• Synonyms: 3,5-Dibromoisonicotinic acid; 3,5-Dibromopyridine-4-carboxylic acid; 3,5-Dibromoisonicotinic acid; 3,5-Dibromopyridine-4-carboxylic acid

Database IDs

• CAS Number: 13958-91-3
• MDL Number: MFCD08689615
• PubChem SID: 162031761
• PubChem CID: 15322745

CALCULATED PROPERTIES

• Acid pKa: 3.4022527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13494541
• LogD (pH = 7.4): -1.451733
• Log P: 1.9506615
• Molar Refractivity: 46.4029 cm^3
• Polarizability: 18.016642 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-223 °C; 62-64°C
• Boiling Point: 409°C
• Density: 2.202
• Refractive Index: 1.652

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3Br2NO2

DETAILS

Sigma Aldrich - 721840

Packaging
500 mg in glass bottle