4,6-dichloro-2-methanesulfonylpyrimidine

• ChemBase ID: 66735
• Molecular Formular: C5H4Cl2N2O2S
• Molecular Mass: 227.06846
• Monoisotopic Mass: 225.93705374
• SMILES: c1(nc(cc(n1)Cl)Cl)S(=O)(=O)C
• Canonical SMILES: Clc1nc(nc(c1)Cl)S(=O)(=O)C
• InChI: InChI=1S/C5H4Cl2N2O2S/c1-12(10,11)5-8-3(6)2-4(7)9-5/h2H,1H3
• InChIKey: DROUVIKCNOHKBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-methanesulfonylpyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-methanesulfonylpyrimidine
• Synonyms: 4,6-dichloro-2-methanesulfonylpyrimidine; 4,6-Dichloro-2-methylsulfonylpyrimidine

Database IDs

• CAS Number: 4489-34-3
• MDL Number: MFCD00672147
• PubChem SID: 162032471
• PubChem CID: 239685

CALCULATED PROPERTIES

• Acid pKa: 19.041153
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2172737
• LogD (pH = 7.4): 1.2172737
• Log P: 1.2172737
• Molar Refractivity: 48.4041 cm^3
• Polarizability: 18.692293 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.942

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%