4-(2,4-dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 157585
• Molecular Formular: C19H16Cl2N2O4S
• Molecular Mass: 439.31234
• Monoisotopic Mass: 438.02078336
• SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1c(c(nn1C)C)C(=O)c1ccc(cc1Cl)Cl
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1n(C)nc(c1C(=O)c1ccc(cc1Cl)Cl)C
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: pyrazolate
• Synonyms: 4-(2,4-Dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl toluene-4-sulfonate; Pyrazolate; Pyrazolynate

Database IDs

• CAS Number: 58011-68-0
• MDL Number: MFCD00274603
• Beilstein Number: 860937
• PubChem SID: 162251722
• PubChem CID: 42619

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.019416
• LogD (pH = 7.4): 5.0194564
• Log P: 5.019457
• Molar Refractivity: 118.9149 cm^3
• Polarizability: 42.331467 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 323 °C; 613.4 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H332

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C19H16Cl2N2O4S

DETAILS

Sigma Aldrich - 32459

Legal Information
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