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

• ChemBase ID: 157921
• Molecular Formular: C10H10O3S
• Molecular Mass: 210.2496
• Monoisotopic Mass: 210.03506518
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCC#C
• Canonical SMILES: C#CCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H10O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3
• InChIKey: LMBVCSFXFFROTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-yn-1-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: prop-2-yn-1-yl 4-methylbenzenesulfonate
• Synonyms: Propargyl p-toluenesulfonate; p-Toluenesulfonic acid propargyl ester; 对甲苯磺酸丙炔酯; 对甲苯磺酸炔丙酯

Database IDs

• CAS Number: 6165-76-0
• EC Number: 000-000-0
• MDL Number: MFCD01462194; MFCD00078365
• Beilstein Number: 1212957; 1912957
• PubChem SID: 162252057; 24846501
• PubChem CID: 22547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2736177
• LogD (pH = 7.4): 2.2736177
• Log P: 2.2736177
• Molar Refractivity: 53.7842 cm^3
• Polarizability: 21.35995 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117-121°C/0.3mm
• Flash Point: 100 °C; 212 °F
• Density: 1.215 g/mL at 20 °C(lit.); 1.220
• Refractive Index: 1.5270; n20/D 1.530

Safety Information

• RTECS: XT7300000; XT7600000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 97%
• Empirical Formula (Hill Notation): C10H10O3S