ethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 89842
• Molecular Formular: C9H12O3S
• Molecular Mass: 200.25478
• Monoisotopic Mass: 200.05071524
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OCC
• Canonical SMILES: CCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
• InChIKey: VRZVPALEJCLXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: ethyl-P-methylbenzenesulfonate
• Synonyms: Ethyl p-toluenesulfonate; p-Toluenesulfonic Acid Ethyl Ester; Ethyl 4-Methylbenzenesulfonate; Ethyl 4-Toluenesulfonate; Ethyl p-Methylbenzenesulfonate; Ethyl p-Toluenesulfonate; Ethyl p-Tosylate; Ethyl Tosylate; NSC 8887; Toluene-4-sulfonic Acid Ethyl Ester; Ethyl Tosylate; Ethyl toluene-4-sulphonate; ETHYL P-TOLUENESULFONATE; 对甲苯磺酸乙酯

Database IDs

• CAS Number: 80-40-0
• EC Number: 201-276-7
• MDL Number: MFCD00009100
• Beilstein Number: 611213
• Merck Index: 143858
• PubChem SID: 24846433; 24889268; 162076697
• PubChem CID: 6638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4023426
• LogD (pH = 7.4): 2.4023426
• Log P: 2.4023426
• Molar Refractivity: 50.9526 cm^3
• Polarizability: 20.613876 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane
• Apperance: Light Yellow Oil
• Melting Point: 29-33 °C; 29-33 °C(lit.); 29-33°C; 29-34°C
• Boiling Point: 158-162 °C/10 mmHg(lit.); 158-162°C/10mm; 221°C
• Flash Point: 157°C(314°F); 158 °C; 316.4 °F
• Density: 1.170; 1.174 g/mL at 25 °C(lit.)
• Refractive Index: 1.5110; n20/D 1.511(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: XT6825000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-36/37/38-68; 36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H341-H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3C6H4SO3C2H5

DETAILS

MP Biomedicals - 05213858

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 104256

Packaging
1 kg in glass bottle
50, 250 g in glass bottle