but-2-yn-1-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 141047
• Molecular Formular: C11H12O3S
• Molecular Mass: 224.27618
• Monoisotopic Mass: 224.05071524
• SMILES: CC#CCOS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: CC#CCOS(=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/h5-8H,9H2,1-2H3
• InChIKey: HGZKJNHJABSJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-yn-1-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: but-2-yn-1-yl 4-methylbenzenesulfonate
• Synonyms: 2-Butynyl 4-methylbenzenesulfonate; 2-Butynyl p-toluenesulfonate; 对甲苯磺酸2-丁炔酯; 对甲苯磺酸 2-丁炔酯

Database IDs

• CAS Number: 56563-37-2
• MDL Number: MFCD00078395
• Beilstein Number: 3300477
• PubChem SID: 162235283
• PubChem CID: 7018873

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1100478
• LogD (pH = 7.4): 3.1100478
• Log P: 3.1100478
• Molar Refractivity: 59.285 cm^3
• Polarizability: 23.195154 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-48°C; 47-51 °C
• Flash Point: >110 °C; >230 °F

Safety Information

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

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C11H12O3S

DETAILS

Sigma Aldrich - 694096

Packaging
1 g in glass bottle