2-bromo-5-methanesulfonylpyridine

• ChemBase ID: 53680
• Molecular Formular: C6H6BrNO2S
• Molecular Mass: 236.08634
• Monoisotopic Mass: 234.93026144
• SMILES: c1(ccc(cn1)S(=O)(=O)C)Br
• Canonical SMILES: Brc1ccc(cn1)S(=O)(=O)C
• InChI: InChI=1S/C6H6BrNO2S/c1-11(9,10)5-2-3-6(7)8-4-5/h2-4H,1H3
• InChIKey: ZRXQHWYUAIXKRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methanesulfonylpyridine
• IUPAC Traditional name: 2-bromo-5-methanesulfonylpyridine
• Synonyms: 2-Bromo-5-(methanesulfonyl)pyridine; 2-Bromo-5-(methylsulphonyl)pyridine

Database IDs

• CAS Number: 343262-51-1
• MDL Number: MFCD04974509
• PubChem SID: 162058443
• PubChem CID: 9899483

CALCULATED PROPERTIES

• Acid pKa: 19.606157
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5701566
• LogD (pH = 7.4): 0.5701566
• Log P: 0.5701566
• Molar Refractivity: 46.3697 cm^3
• Polarizability: 18.469004 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122°C

Safety Information

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

Product Information

• Purity: 97%