4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-5-pyrazolyl p-toluenesulfonate
[CAS# 58011-68-0]

Identification

• Name: 4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-5-pyrazolyl p-toluenesulfonate
• Synonyms: [4-(2,4-Dichlorobenzoyl)-2,5-Dimethyl-Pyrazol-3-Yl] 4-Methylbenzenesulfonate; 4-Methylbenzenesulfonic Acid [4-[(2,4-Dichlorophenyl)-Oxomethyl]-2,5-Dimethyl-3-Pyrazolyl] Ester; 4-Methylbenzenesulfonic Acid [4-(2,4-Dichlorobenzoyl)-2,5-Dimethyl-Pyrazol-3-Yl] Ester
• Molecular Formula: C₁₉H₁₆Cl₂N₂O₄S
• Molecular Weight: 439.31
• CAS Registry Number: 58011-68-0
• SMILES: C3=C(C(C2=C(O[S](C1=CC=C(C=C1)C)(=O)=O)[N](C)N=C2C)=O)C(=CC(=C3)Cl)Cl
• InChI: 1S/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3
• InChIKey: ASRAWSBMDXVNLX-UHFFFAOYSA-N

Properties

• Density: 1.425g/cm³ (Cal.)
• Boiling point: 610.702°C at 760 mmHg (Cal.)
• Flash point: 323.141°C (Cal.)

References

• (1): Hye Jin Choi, Mircea Dincă, Anne Dailly and Jeffrey R. Long. Hydrogen storage in water-stable metal–organic frameworks incorporating 1,3- and 1,4-benzenedipyrazolate, Energy Environ. Sci., 2010, 3, 117.