4-chloro-3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid

• ChemBase ID: 136694
• Molecular Formular: C10H9ClN2O4S
• Molecular Mass: 288.70746
• Monoisotopic Mass: 287.99715546
• SMILES: CC1=NN(C(=O)C1)c1cc(ccc1Cl)S(=O)(=O)O
• Canonical SMILES: O=C1CC(=NN1c1cc(ccc1Cl)S(=O)(=O)O)C
• InChI: InChI=1S/C10H9ClN2O4S/c1-6-4-10(14)13(12-6)9-5-7(18(15,16)17)2-3-8(9)11/h2-3,5H,4H2,1H3,(H,15,16,17)
• InChIKey: UWLNKHDLVZEYKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid
• IUPAC Traditional name: 4-chloro-3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
• Synonyms: 1-(2-Chloro-5-sulfophenyl)-3-methyl-2-pyrazolin-5-one; 3-Methyl-1-(2-chloro-5-sulfophenyl)-5-pyrazolone; 1-(2-Chloro-5-sulfophenyl)-3-methyl-5-pyrazolone; 4-chloro-3-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzenesulfonic acid; 1-(2-氯-5-磺酸基苯基)-3-甲基-2-吡唑啉-5-酮; 3-甲基-1-(2-氯-5-磺酸苯基)-5-吡唑啉酮; 1-(2-氯-5-磺酸基苯基)-3-甲基-5-吡唑啉酮

Database IDs

• CAS Number: 88-76-6
• EC Number: 201-858-0
• MDL Number: MFCD00020745
• PubChem SID: 162230964; 24879588
• PubChem CID: 66625

CALCULATED PROPERTIES

• Acid pKa: -2.516902
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.064746
• LogD (pH = 7.4): -1.0647472
• Log P: -0.87103385
• Molar Refractivity: 64.9198 cm^3
• Polarizability: 25.560575 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 344 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9ClN2O4S