(3-bromopropoxy)(tert-butyl)dimethylsilane

• ChemBase ID: 151030
• Molecular Formular: C9H21BrOSi
• Molecular Mass: 253.25194
• Monoisotopic Mass: 252.05450382
• SMILES: CC(C)(C)[Si](C)(C)OCCCBr
• Canonical SMILES: BrCCCO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C9H21BrOSi/c1-9(2,3)12(4,5)11-8-6-7-10/h6-8H2,1-5H3
• InChIKey: QGMROEZDWJTIDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromopropoxy)(tert-butyl)dimethylsilane
• IUPAC Traditional name: (3-bromopropoxy)(tert-butyl)dimethylsilane
• Synonyms: (3-Bromopropoxy)-tert-butyldimethylsilane; (3-Bromopropoxy)-tert-butyldimethylsilane; (3-溴丙氧基)-叔丁基二甲基硅烷

Database IDs

• CAS Number: 89031-84-5
• MDL Number: MFCD00216589
• PubChem SID: 24866833; 162245189
• PubChem CID: 607486

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1172
• LogD (pH = 7.4): 3.1172
• Log P: 3.1172
• Molar Refractivity: 55.3016 cm^3
• Polarizability: 23.607224 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 182 °C(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.093 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.451(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Contains: sodium carbonate as stabilizer
• Linear Formula: Br(CH2)3OSi(CH3)2C(CH3)3

DETAILS

Sigma Aldrich - 429066

Application
The propanol functionality of this versatile reagent can be introduced to many pharmaceuticals.1,2,3,4
Packaging
5, 25 mL in glass bottle