prop-2-yn-1-yl benzenesulfonate

• ChemBase ID: 145047
• Molecular Formular: C9H8O3S
• Molecular Mass: 196.22302
• Monoisotopic Mass: 196.01941512
• SMILES: C#CCOS(=O)(=O)c1ccccc1
• Canonical SMILES: C#CCOS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H8O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h1,3-7H,8H2
• InChIKey: RAGBYXLIHQFIPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-yn-1-yl benzenesulfonate
• IUPAC Traditional name: prop-2-yn-1-yl benzenesulfonate
• Synonyms: Propargyl benzenesulfonate; Prop-2-yn-1-yl benzenesulfonate; 苯磺酸炔丙酯

Database IDs

• CAS Number: 6165-75-9
• EC Number: 228-203-1
• MDL Number: MFCD00013459
• Beilstein Number: 1107228
• PubChem SID: 24859503; 162239257
• PubChem CID: 80273

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7601963
• LogD (pH = 7.4): 1.7601963
• Log P: 1.7601963
• Molar Refractivity: 48.743 cm^3
• Polarizability: 19.600779 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -30 °C(lit.)
• Boiling Point: 140-142 °C/2 mmHg(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 1.243 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.525(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• 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
• RID/ADR: UN 1760 8/PG 2

Product Information

• Purity: 95+%; 96%
• Linear Formula: C6H5SO3CH2C≡CH

DETAILS

Sigma Aldrich - 325341

Packaging
5, 100 mL in glass bottle