[3-(trimethoxysilyl)propyl]urea

• ChemBase ID: 146318
• Molecular Formular: C7H18N2O4Si
• Molecular Mass: 222.31432
• Monoisotopic Mass: 222.1035836
• SMILES: CO[Si](CCCNC(=O)N)(OC)OC
• Canonical SMILES: CO[Si](CCCNC(=O)N)(OC)OC
• InChI: InChI=1S/C7H18N2O4Si/c1-11-14(12-2,13-3)6-4-5-9-7(8)10/h4-6H2,1-3H3,(H3,8,9,10)
• InChIKey: LVACOMKKELLCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trimethoxysilyl)propyl]urea
• IUPAC Traditional name: 3-(trimethoxysilyl)propylurea
• Synonyms: 1-(3-(Trimethoxysilyl)propyl)urea; 1-[3-(Trimethoxysilyl)propyl]urea; 1-[3-(三甲氧基甲硅基)丙基]脲

Database IDs

• CAS Number: 23843-64-3
• MDL Number: MFCD00216654
• PubChem SID: 24867625; 162240516
• PubChem CID: 90280

CALCULATED PROPERTIES

• Acid pKa: 15.030155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5817
• LogD (pH = 7.4): -0.5817
• Log P: -0.5817
• Molar Refractivity: 47.5255 cm^3
• Polarizability: 21.123 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 217-250 °C(lit.)
• Flash Point: 210.2 °F; 99 °C
• Density: 1.15 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.46(lit.)
• Vapor Pressure: 1 mmHg ( 20 °C)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 95+%; 97%
• Linear Formula: (CH3O)3Si(CH2)3NHCONH2

DETAILS

Sigma Aldrich - 440817

Packaging
25, 100 mL in poly bottle