5-bromo-3-chloropyridine-2-carboxylic acid

• ChemBase ID: 39576
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: c1(c(cc(cn1)Br)Cl)C(=O)O
• Canonical SMILES: Brc1cnc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C6H3BrClNO2/c7-3-1-4(8)5(6(10)11)9-2-3/h1-2H,(H,10,11)
• InChIKey: KPHRXSNSIGEBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-3-chloropyridine-2-carboxylic acid
• Synonyms: 5-Bromo-3-chloropyridine-2-carboxylic acid; 5-Bromo-3-chloropicolinic acid; 5-Bromo-2-carboxy-3-chloropyridine

Database IDs

• CAS Number: 1189513-51-6
• MDL Number: MFCD12827552
• PubChem SID: 161002883
• PubChem CID: 45933815

CALCULATED PROPERTIES

• Acid pKa: 3.2988758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.053401396
• LogD (pH = 7.4): -1.2633412
• Log P: 2.171804
• Molar Refractivity: 43.2129 cm^3
• Polarizability: 16.86836 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 98%