prop-2-en-1-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 152240
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCC=C
• Canonical SMILES: C=CCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H12O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3
• InChIKey: ZSBJCQGJFPHZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: prop-2-en-1-yl 4-methylbenzenesulfonate
• Synonyms: Allyl p-toluenesulfonate; 对甲苯磺酸烯丙酯

Database IDs

• CAS Number: 4873-09-0
• EC Number: 225-480-0
• MDL Number: MFCD00093777
• Beilstein Number: 2212060
• PubChem SID: 162246385; 24889269
• PubChem CID: 78587

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7767844
• LogD (pH = 7.4): 2.7767844
• Log P: 2.7767844
• Molar Refractivity: 55.3667 cm^3
• Polarizability: 22.20435 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.180 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.523

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥95.0% (GC)
• Empirical Formula (Hill Notation): C10H12O3S

DETAILS

Sigma Aldrich - 89772

Packaging
5 mL in glass bottle