4-bromopyridine-2-carboxylic acid

• ChemBase ID: 45019
• Molecular Formular: C6H4BrNO2
• Molecular Mass: 202.00546
• Monoisotopic Mass: 200.94254037
• SMILES: c1cnc(cc1Br)C(=O)O
• Canonical SMILES: OC(=O)c1cc(Br)ccn1
• InChI: InChI=1S/C6H4BrNO2/c7-4-1-2-8-5(3-4)6(9)10/h1-3H,(H,9,10)
• InChIKey: RPHHYRNGCJYQSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopyridine-2-carboxylic acid
• IUPAC Traditional name: 4-bromopyridine-2-carboxylic acid
• Synonyms: 4-Bromo-2-pyridinecarboxylic Acid; 4-Bromopicolinic Acid; 4-Bromopyridine-2-carboxylic acid; 4-Bromo-pyridine-2-carboxylic acid; 4-Bromopicolinic acid; 4-Bromopyridine-2-carboxylic acid 97%

Database IDs

• CAS Number: 30766-03-1
• MDL Number: MFCD03426665
• PubChem SID: 162049782
• PubChem CID: 735150

CALCULATED PROPERTIES

• Acid pKa: 0.862645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31183428
• LogD (pH = 7.4): -1.7564965
• Log P: 0.7031676
• Molar Refractivity: 38.4081 cm^3
• Polarizability: 14.826253 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Sparingly Soluble in DMSO; Water
• Apperance: Off-White Solid
• Melting Point: 172-173°C; 172-174°C; 177-178°C dec.
• Partition Coefficient: 1.147

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Harmful/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%

DETAILS

Toronto Research Chemicals - B686610

A useful synthetic intermediate.