2,5-dichloro-4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid

• ChemBase ID: 144666
• Molecular Formular: C10H8Cl2N2O4S
• Molecular Mass: 323.15252
• Monoisotopic Mass: 321.95818311
• SMILES: CC1=NN(C(=O)C1)c1cc(c(cc1Cl)S(=O)(=O)O)Cl
• Canonical SMILES: CC1=NN(C(=O)C1)c1cc(Cl)c(cc1Cl)S(=O)(=O)O
• InChI: InChI=1S/C10H8Cl2N2O4S/c1-5-2-10(15)14(13-5)8-3-7(12)9(4-6(8)11)19(16,17)18/h3-4H,2H2,1H3,(H,16,17,18)
• InChIKey: KCEIVWKDBLAQKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid
• IUPAC Traditional name: 2,5-dichloro-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
• Synonyms: 1-(2,5-Dichloro-4-sulfophenyl)-3-methyl-5-pyrazolone; 1-(2,5-二氯-4-磺酸苯基)-3-甲基-5-吡唑酮

Database IDs

• CAS Number: 108469-42-7
• MDL Number: MFCD00035706
• PubChem SID: 24879264; 162238878
• PubChem CID: 66536

CALCULATED PROPERTIES

• Acid pKa: -2.838481
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46070173
• LogD (pH = 7.4): -0.4607025
• Log P: -0.35588497
• Molar Refractivity: 69.7246 cm^3
• Polarizability: 27.556795 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 346 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: C6H2Cl2SO3HN2C3H2OCH3

DETAILS

Sigma Aldrich - 552364

Packaging
25 g in glass bottle