but-3-yn-1-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 10306
• Molecular Formular: C11H12O3S
• Molecular Mass: 224.27618
• Monoisotopic Mass: 224.05071524
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCCC#C
• Canonical SMILES: C#CCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3
• InChIKey: STOASOOVVADOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-yn-1-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: but-3-yn-1-yl 4-methylbenzenesulfonate
• Synonyms: 3-Butyn-1-ol 1-(4-Methylbenzenesulfonate); 3-Butyn-1-ol p-Toluenesulfonate; 3-Butyn-1-ol Tosylate; 4-Tosyloxy-1-butyne; 3-Butyn-1-yl p-Toluenesulfonate; 4-Methylbenzenesulfonic Acid 3-butynyl Ester; 4-p-Tolylsulfonyloxy-1-butyne; NSC 116062; 3-Butynyl Tosylate; 3-(1-Butynyl)-4-toluenesulphonate 98%; 3-Butynyl p-toluenesulfonate; 3-Butynyl p-toluenesulfonate; But-3-yn-1-yl 4-methylbenzenesulfonate; 3-丁炔基 对甲苯磺酸酯; 对甲苯磺酸 3-丁炔酯

Database IDs

• CAS Number: 23418-85-1
• EC Number: 000-000-0
• MDL Number: MFCD00041687
• Beilstein Number: 3304257
• PubChem SID: 160973613; 24874041
• PubChem CID: 272020

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.562279
• LogD (pH = 7.4): 2.562279
• Log P: 2.562279
• Molar Refractivity: 58.5392 cm^3
• Polarizability: 23.19526 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Oily Residue
• Boiling Point: 128°C/0.01mm; 128°C/0.01mm
• Flash Point: >100°C(212°F); 110 °C; 230 °F
• Density: 1.012; 1.27 g/mL at 25 °C(lit.)
• Refractive Index: 1.5220; n20/D 1.519(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 96%; 98%
• Linear Formula: CH3C6H4SO3CH2CH2C≡CH

DETAILS

Sigma Aldrich - 518727

Packaging
5 g in glass bottle

Toronto Research Chemicals - B755400

An organic sulfur compound use for controlling harmful arthropod.

REFERENCES

• Kern, D., et al.: Science, 275, 67 (1997)
• Park, J., et al.: Bioorg. Med. Chem., 12, 2349 (1997)
• Nemeria, N., et al.: Biochemistry, 46, 10739 (1997)