2,4,6-trimethylbenzene-1-sulfonic acid dihydrate

• ChemBase ID: 103391
• Molecular Formular: C9H16O5S
• Molecular Mass: 236.28534
• Monoisotopic Mass: 236.07184461
• SMILES: O.O.Cc1cc(C)c(c(C)c1)S(=O)(=O)O
• Canonical SMILES: Cc1cc(C)cc(c1S(=O)(=O)O)C.O.O
• InChI: InChI=1S/C9H12O3S.2H2O/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;;/h4-5H,1-3H3,(H,10,11,12);2*1H2
• InChIKey: LIKWMDGAWXCECN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethylbenzene-1-sulfonic acid dihydrate
• IUPAC Traditional name: 2,4,6-trimethylbenzenesulfonic acid dihydrate
• Synonyms: Mesitylenesulfonic acid dihydrate; 2,4,6-Trimethylbenzenesulfonic acid dihydrate; 2-MESITYLENESULFONIC ACID; 2-Mesitylenesulfonic acid dihydrate; 磺酸荚二水合物; 2,4,6-三甲基苯磺酸 二水合物; 均三甲苯磺酸 二水合物

Database IDs

• CAS Number: 835617-36-2; 3453-83-6
• EC Number: 222-379-3
• MDL Number: MFCD00149535
• Beilstein Number: 1961501
• PubChem SID: 162090378; 24847919
• PubChem CID: 15620344

CALCULATED PROPERTIES

• Acid pKa: -1.7546085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31802362
• LogD (pH = 7.4): 0.318018
• Log P: 2.6944168
• Molar Refractivity: 51.8041 cm^3
• Polarizability: 20.222692 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-77°C; 74-78 °C(lit.)

Safety Information

• Storage Warning: Light Sensitive & Hygroscopic
• European Hazard Symbols: Corrosive (C)
• UN Number: 2585; UN2585
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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 2585 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98+%
• Linear Formula: (CH3)3C6H2SO3H · 2H2O

DETAILS

MP Biomedicals - 02151609

Dihydrate
Reagent for oligonucleotide synthesis

Sigma Aldrich - 129631

Packaging
25, 100 g in glass bottle