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

• ChemBase ID: 147151
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: CC1=NN(C(=O)C1)c1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: O=C1CC(=NN1c1ccc(cc1)S(=O)(=O)O)C
• InChI: InChI=1S/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(H,14,15,16)
• InChIKey: CWJQQASJVVAXKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid
• IUPAC Traditional name: 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
• Synonyms: 3-Methyl-1-(4-sulfophenyl)-2-pyrazolin-5-one; 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzenesulfonic acid; 1-(4-Sulfophenyl)-3-methyl-5-pyrazolone; 4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid; 4-(4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)-benzenesulfonic acid; 3-methyl-1-(4-sulfophenyl)-2-pyrazolin-5-one; 3-甲基-1-(4-磺苯基)-2-吡唑啉-5-酮; 4-(3-甲基-5-氧-2-吡唑啉-1-基)苯磺酸; 1-(4-磺酸苯基)-3-甲基-5-吡唑酮

Database IDs

• CAS Number: 89-36-1
• EC Number: 201-901-3
• MDL Number: MFCD00020756
• Beilstein Number: 619424
• PubChem SID: 24848135; 162241342
• PubChem CID: 66638

CALCULATED PROPERTIES

• Acid pKa: -2.1070197
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6687895
• LogD (pH = 7.4): -1.6687918
• Log P: -1.294976
• Molar Refractivity: 60.115 cm^3
• Polarizability: 23.579477 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >252 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H10N2O4S

DETAILS

Sigma Aldrich - 134163

Packaging
25 g in glass bottle