1-{2-[tris(propan-2-yl)silyl]ethynyl}-3H-1λ3,2-benziodaoxol-3-one

• ChemBase ID: 143365
• Molecular Formular: C18H25IO2Si
• Molecular Mass: 428.37987
• Monoisotopic Mass: 428.06685457
• SMILES: CC(C)[Si](C#C[I]1c2ccccc2C(=O)O1)(C(C)C)C(C)C
• Canonical SMILES: O=C1O[I](c2c1cccc2)C#C[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C18H25IO2Si/c1-13(2)22(14(3)4,15(5)6)12-11-19-17-10-8-7-9-16(17)18(20)21-19/h7-10,13-15H,1-6H3
• InChIKey: NTHGHMCOPNSZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[tris(propan-2-yl)silyl]ethynyl}-3H-1λ^3,2-benziodaoxol-3-one
• IUPAC Traditional name: 1-[2-(triisopropylsilyl)ethynyl]-1λ^3,2-benziodaoxol-3-one
• Synonyms: 1-{[Tris-(1-methylethyl)silyl]ethynyl]}-1,2-benziodoxol-3(1H)-one; TIPS-EBX; 1-[(Triisopropylsilyl)ethynyl]-1,2-benziodoxol-3(1H)-one

Database IDs

• CAS Number: 181934-30-5
• MDL Number: MFCD18632570
• PubChem SID: 162237585
• PubChem CID: 10693803

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 95.5938 cm^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-53
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥98.0% (AT)
• Empirical Formula (Hill Notation): C18H25IO2Si

DETAILS

Sigma Aldrich - 728365

Application
Introduction of silylacetylenes1,2
Packaging
1 g in glass bottle
250 mg in glass bottle