6-bromopyridine-2-carboxylic acid

• ChemBase ID: 13644
• Molecular Formular: C6H4BrNO2
• Molecular Mass: 202.00546
• Monoisotopic Mass: 200.94254037
• SMILES: c1c(nc(cc1)C(=O)O)Br
• Canonical SMILES: Brc1cccc(n1)C(=O)O
• InChI: InChI=1S/C6H4BrNO2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H,9,10)
• InChIKey: XURXQNUIGWHWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromopyridine-2-carboxylic acid
• IUPAC Traditional name: 6-bromopyridine-2-carboxylic acid
• Synonyms: 6-Bromopyridine-2-carboxylic acid; 6-Bromo-2-pyridinecarboxylic acid; 6-Bromopicolinic acid; 6-Bromopyridine-2-carboxylic acid; 6-BROMOPICOLINIC ACID; 6-溴吡啶甲酸; 6-溴吡啶-2-甲酸; 6-溴吡啶-2-羧酸

Database IDs

• CAS Number: 21190-87-4
• MDL Number: MFCD00093197
• PubChem SID: 160976951; 24871961
• PubChem CID: 593919

CALCULATED PROPERTIES

• Acid pKa: 3.6019545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1268596
• LogD (pH = 7.4): -1.571453
• Log P: 1.7732812
• Molar Refractivity: 39.2503 cm^3
• Polarizability: 14.876361 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C; 192-194 °C(lit.); 192-194°C; ca 188°C dec.
• Hydrophobicity(logP): 2.125

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4BrNO2

DETAILS

Sigma Aldrich - 484652

Application
Used in synthesis of chiral 2,2′-dipyidylamines1
Packaging
1, 5 g in glass bottle