4-({[(3-cyanopropyl)dimethylsilyl]oxy}dimethylsilyl)butanenitrile

• ChemBase ID: 147321
• Molecular Formular: C12H24N2OSi2
• Molecular Mass: 268.50276
• Monoisotopic Mass: 268.14271646
• SMILES: C[Si](C)(CCCC#N)O[Si](C)(C)CCCC#N
• Canonical SMILES: N#CCCC[Si](O[Si](CCCC#N)(C)C)(C)C
• InChI: InChI=1S/C12H24N2OSi2/c1-16(2,11-7-5-9-13)15-17(3,4)12-8-6-10-14/h5-8,11-12H2,1-4H3
• InChIKey: WDWQNNPLLMFDRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(3-cyanopropyl)dimethylsilyl]oxy}dimethylsilyl)butanenitrile
• IUPAC Traditional name: 4-({[(3-cyanopropyl)dimethylsilyl]oxy}dimethylsilyl)butanenitrile
• Synonyms: 1,3-Bis(3-cyanopropyl)tetramethyldisiloxane; 1,3-双(3-氰丙基)四甲基二硅氧烷

Database IDs

• CAS Number: 18027-80-0
• MDL Number: MFCD00019891
• Beilstein Number: 1786461
• PubChem SID: 162241511; 24867611
• PubChem CID: 608271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.582
• LogD (pH = 7.4): 2.582
• Log P: 2.582
• Molar Refractivity: 65.0118 cm^3
• Polarizability: 29.08171 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160-162 °C/2 mmHg(lit.)
• Flash Point: 105 °C; 221 °F
• Density: 0.934 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.444(lit.)

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%
• Linear Formula: [NC(CH2)3Si(CH3)2]2O

DETAILS

Sigma Aldrich - 440582

Packaging
25 mL in glass bottle