2,5-dimethylbenzene-1-sulfonic acid hydrate

• ChemBase ID: 130635
• Molecular Formular: C8H12O4S
• Molecular Mass: 204.24348
• Monoisotopic Mass: 204.04562986
• SMILES: Cc1ccc(c(c1)S(=O)(=O)O)C.O
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)O)C.O
• InChI: InChI=1S/C8H10O3S.H2O/c1-6-3-4-7(2)8(5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H2
• InChIKey: VXKQOMCABCHKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylbenzene-1-sulfonic acid hydrate
• IUPAC Traditional name: 2,5-dimethylbenzenesulfonic acid hydrate
• Synonyms: p-Xylene-2-sulfonic acid hydrate; 2,5-Dimethylbenzenesulfonic acid hydrate; 2,5-二甲苯磺酸; 对二甲苯磺酸 水合物; 2,5-二甲基苯磺酸 水合物

Database IDs

• CAS Number: 609-54-1; 609-54-1(freeacid)
• EC Number: 210-193-5
• MDL Number: MFCD00671745; MFCD00151010
• PubChem SID: 24902131; 162224913
• PubChem CID: 16220114

CALCULATED PROPERTIES

• Acid pKa: -1.9395026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19539975
• LogD (pH = 7.4): -0.19540344
• Log P: 2.1809952
• Molar Refractivity: 46.7629 cm^3
• Polarizability: 18.463673 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98%; 99%

DETAILS

Sigma Aldrich - X1376

Application
用于测定血清胆固醇的试剂。
包装
25 g in poly bottle