methyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 89094
• Molecular Formular: C8H10O3S
• Molecular Mass: 186.2282
• Monoisotopic Mass: 186.03506518
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OC
• Canonical SMILES: COS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3
• InChIKey: VUQUOGPMUUJORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: methyl 4-methylbenzenesulfonate
• Synonyms: Methyl p-toluenesulfonate; Methyl 4-methylbenzenesulphonate; Methyl tosylate; Methyl toluene-4-sulphonate 98%; Methyl p-tosylate; p-Toluenesulfonic acid methyl ester; METHYL p-TOLUENESULFONATE; 2,4,5,6[1H,3H]Pyrimidinetetrone 5-oxime; VIOLURIC ACID MONOHYDRATE; methyl 4-methylbenzenesulfonate; 对甲苯磺酸甲酯

Database IDs

• CAS Number: 28804-47-9; 26351-19-9; 80-48-8
• EC Number: 201-283-5
• MDL Number: MFCD00008417
• Beilstein Number: 609209
• PubChem SID: 24889277; 162075980; 24849783
• PubChem CID: 6645

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0455346
• LogD (pH = 7.4): 2.0455346
• Log P: 2.0455346
• Molar Refractivity: 46.204 cm^3
• Polarizability: 18.78037 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-28°C; 24-28°C; 25-28 °C; 25-28 °C(lit.); 28 - 30°C; 28-29 °C
• Boiling Point: 140°C/20mm; 144-145 °C/5 mmHg(lit.); 144-146°C/5mm; 157 °C at 8 mmHg (decomposes at 262 °C)
• Flash Point: >110°C; 113 °C; 152°C(305°F); 235.4 °F
• Auto Ignition Point: 896 °F
• Density: 1.23 at 25 °C (water = 1); 1.234; 1.234 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5172(lit.)
• Vapor Pressure: 1 mmHg ( 20 °C)
• Vapor Density: 6.45 (air = 1); 6.45 (vs air)
• Hydrophobicity(logP): 1.32

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Corrosive/Harmful/Mutagenic/Moisture Sensitive/Keep Cold/Store under Argon; Moisture Sensitive
• RTECS: XT7000000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 3261; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 22-34-43; 22-34-43-68; R:22
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H314-H318-H341; H302-H314-H317
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-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 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%; 98%
• Grade: purum
• Impurities: ≤3% water
• Linear Formula: CH3C6H4SO3CH3

DETAILS

MP Biomedicals - 02155673

1 ml = approx. 1.23 g POSSIBLE CARCINOGEN!

MP Biomedicals - 02158300

Monohydrate

Sigma Aldrich - 158992

Packaging
100, 500 g in poly bottle

REFERENCES

• Found to give quantitative alkylation of the lithio-derivatives of enol acetates, whereas alkyl iodides give only modest yields: Synth. Commun., 3, 67 (1973).