1-[3-(triethoxysilyl)propyl]-4,5-dihydro-1H-imidazole

• ChemBase ID: 152791
• Molecular Formular: C12H26N2O3Si
• Molecular Mass: 274.43194
• Monoisotopic Mass: 274.17126923
• SMILES: CCO[Si](CCCN1CCN=C1)(OCC)OCC
• Canonical SMILES: CCO[Si](OCC)(OCC)CCCN1C=NCC1
• InChI: InChI=1S/C12H26N2O3Si/c1-4-15-18(16-5-2,17-6-3)11-7-9-14-10-8-13-12-14/h12H,4-11H2,1-3H3
• InChIKey: WBUSESIMOZDSHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(triethoxysilyl)propyl]-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 1-[3-(triethoxysilyl)propyl]-4,5-dihydroimidazole
• Synonyms: 1-(3-Triethoxysilylpropyl)-2-imidazoline; 3-(2-Imidazolin-1-yl)propyltriethoxysilane; Triethoxy-3-(2-imidazolin-1-yl)propylsilane; 1-(3-三乙氧基甲硅烷基丙基)-2-咪唑啉; 3-(2-咪唑啉-1-基)丙基三乙氧基硅烷; 三乙氧基-3-(2-咪唑啉-1-基)丙基硅烷

Database IDs

• CAS Number: 58068-97-6
• EC Number: 261-093-3
• MDL Number: MFCD00042997
• Beilstein Number: 8987333
• PubChem SID: 162246934; 24880378
• PubChem CID: 93933

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.015716
• LogD (pH = 7.4): -0.68246275
• Log P: 1.5505
• Molar Refractivity: 68.8836 cm^3
• Polarizability: 29.006922 Å^3
• Polar Surface Area: 43.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 188.6 °F; 87 °C
• Density: 1.005 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.452

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: ≥97.0% (NT)
• Empirical Formula (Hill Notation): C12H26N2O3Si

DETAILS

Sigma Aldrich - 56760

Packaging
10, 50 mL in glass bottle
Application
Additive for inorganic modification of block copolymers1Catalyst for condensation reactions2Modifier for organically modified layered silicates3