2,4,6-trimethylbenzene-1-sulfonohydrazide

• ChemBase ID: 27373
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C)C)NN
• Canonical SMILES: NNS(=O)(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C9H14N2O2S/c1-6-4-7(2)9(8(3)5-6)14(12,13)11-10/h4-5,11H,10H2,1-3H3
• InChIKey: JQUBKTQDNVZHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethylbenzene-1-sulfonohydrazide
• IUPAC Traditional name: 2,4,6-trimethylbenzenesulfonohydrazide
• Synonyms: 2,4,6-Trimethylbenzenesulfonohydrazide; 2-Mesitylenesulfonohydrazide; 2,4,6-Trimethylbenzenesulfonohydrazide; 2-Mesitylenesulfonohydrazide; 2-均三甲苯磺酰肼; 2,4,6-三甲基苯磺酰肼; 2-均三甲苯磺酰肼

Database IDs

• CAS Number: 16182-15-3
• EC Number: 240-319-4
• MDL Number: MFCD00007585
• Beilstein Number: 2118380
• PubChem SID: 160990680; 24851534
• PubChem CID: 85321

CALCULATED PROPERTIES

• Acid pKa: 10.667859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8230273
• LogD (pH = 7.4): 1.8247225
• Log P: 1.823065
• Molar Refractivity: 57.8236 cm^3
• Polarizability: 22.334675 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 5-11-36/37/38
• Safety Statements: 16-26-36
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, 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 1325 4.1/PG 2

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 97%
• Grade: purum
• Linear Formula: (CH3)3C6H2SO2NHNH2

DETAILS

Sigma Aldrich - 192201

Packaging
5 g in glass bottle

Sigma Aldrich - 63934

Other Notes
Source of diimide1; For the synthesis of nitriles from ketones (via the hydrazones)2; Synthesis of medium ring cycloalkynones3