4-bromopyridine-3-carboxylic acid

• ChemBase ID: 19128
• Molecular Formular: C6H4BrNO2
• Molecular Mass: 202.00546
• Monoisotopic Mass: 200.94254037
• SMILES: C(=O)(c1c(ccnc1)Br)O
• Canonical SMILES: OC(=O)c1cnccc1Br
• InChI: InChI=1S/C6H4BrNO2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H,9,10)
• InChIKey: CZLOEKRJQIAKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopyridine-3-carboxylic acid
• IUPAC Traditional name: 4-bromopyridine-3-carboxylic acid
• Synonyms: 4-Bromonicotinic acid

Database IDs

• CAS Number: 15366-62-8
• MDL Number: MFCD04114236
• PubChem SID: 160982435
• PubChem CID: 2762915

CALCULATED PROPERTIES

• Acid pKa: 3.7081375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.68694854
• LogD (pH = 7.4): -2.1509347
• Log P: 0.98681515
• Molar Refractivity: 38.7801 cm^3
• Polarizability: 14.823756 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-166°C(dec)

Safety Information

• Storage Warning: IRRITANT, KEEP COLD, STORED UNDER ARGON
• TSCA Listed: false

Product Information

• Purity: 97%; 98%