2-[3-(trimethylsilyl)prop-2-yn-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 140429
• Molecular Formular: C14H15NO2Si
• Molecular Mass: 257.3599
• Monoisotopic Mass: 257.08720526
• SMILES: C[Si](C)(C)C#CCN1C(=O)c2ccccc2C1=O
• Canonical SMILES: O=C1N(CC#C[Si](C)(C)C)C(=O)c2c1cccc2
• InChI: InChI=1S/C14H15NO2Si/c1-18(2,3)10-6-9-15-13(16)11-7-4-5-8-12(11)14(15)17/h4-5,7-8H,9H2,1-3H3
• InChIKey: WANGPGFLDJMUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trimethylsilyl)prop-2-yn-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[3-(trimethylsilyl)prop-2-yn-1-yl]isoindole-1,3-dione
• Synonyms: 1-Phthalimido-3-(trimethylsilyl)propyne; 2-[3-(Trimethylsilyl)-2-propynyl]-1H-isoindole-1,3(2H)-dione; N-[(Trimethylsilyl)propargyl]phthalimide; N-[3-(Trimethylsilyl)-2-propynyl]phthalimide; 1-苯二甲酰亚氨基-3-(三甲基硅基)丙炔; 2-[3-(三甲基硅基)-2-丙炔基]-1H-异吲哚-1,3(2H)-二酮; N-[(三甲基硅基)丙炔基]邻苯二甲酰亚胺; N-[3-(三甲基硅基)-2-丙炔基]邻苯二甲酰亚胺

Database IDs

• CAS Number: 351029-12-4
• MDL Number: MFCD11044870
• PubChem SID: 162234673
• PubChem CID: 12134170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7175
• LogD (pH = 7.4): 2.7175
• Log P: 2.7175
• Molar Refractivity: 66.856 cm^3
• Polarizability: 27.018404 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-136 °C

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H15NO2Si

DETAILS

Sigma Aldrich - 699519

Packaging
1 g in glass bottle