6-bromo-5-fluoropyridine-3-carboxylic acid

• ChemBase ID: 144202
• Molecular Formular: C6H3BrFNO2
• Molecular Mass: 219.9959232
• Monoisotopic Mass: 218.93311856
• SMILES: c1c(cnc(c1F)Br)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(c(c1)F)Br
• InChI: InChI=1S/C6H3BrFNO2/c7-5-4(8)1-3(2-9-5)6(10)11/h1-2H,(H,10,11)
• InChIKey: YYLYQDSWERQSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-fluoropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-5-fluoropyridine-3-carboxylic acid
• Synonyms: 6-Bromo-5-fluoronicotinic acid; 6-Bromo-5-fluoropyridine-3-carboxylic acid

Database IDs

• CAS Number: 38186-87-7
• MDL Number: MFCD11036153
• PubChem SID: 162238419
• PubChem CID: 45790465

CALCULATED PROPERTIES

• Acid pKa: 3.6772103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29068974
• LogD (pH = 7.4): -1.784379
• Log P: 1.5301329
• Molar Refractivity: 39.8387 cm^3
• Polarizability: 14.807466 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-196 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C6H3BrFNO2

DETAILS

Sigma Aldrich - 722448

Packaging
250 mg in glass bottle