5-bromopyridine-2-carboxylic acid

• ChemBase ID: 14980
• Molecular Formular: C6H4BrNO2
• Molecular Mass: 202.00546
• Monoisotopic Mass: 200.94254037
• SMILES: c1(cnc(cc1)C(=O)O)Br
• Canonical SMILES: Brc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C6H4BrNO2/c7-4-1-2-5(6(9)10)8-3-4/h1-3H,(H,9,10)
• InChIKey: MNNQIBXLAHVDDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-2-carboxylic acid
• IUPAC Traditional name: 5-bromopyridine-2-carboxylic acid
• Synonyms: 5-Bromo-2-pyridinecarboxylic acid; 5-Bromopicolinic acid; 5-Bromopyridine-2-carboxylic acid; 5-Bromo-pyridine-2-carboxylic acid; 5-Bromopicolinic acid; 5-Bromo-2-carboxypyridine; 5-Bromopyridine-2-carboxylic acid; 5-溴吡啶-2-羧酸

Database IDs

• CAS Number: 30766-11-1
• MDL Number: MFCD00234149
• PubChem SID: 160978287
• PubChem CID: 608544

CALCULATED PROPERTIES

• Acid pKa: 0.7130274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28821197
• LogD (pH = 7.4): -1.7580837
• Log P: 1.5677593
• Molar Refractivity: 38.4081 cm^3
• Polarizability: 14.830142 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175°C; 173-175°C
• Partition Coefficient: 1.109
• Hydrophobicity(logP): 2.091

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95%; 95+%; 98%