tert-butyldimethylsilanecarbonitrile

• ChemBase ID: 149461
• Molecular Formular: C7H15NSi
• Molecular Mass: 141.2862
• Monoisotopic Mass: 141.09737602
• SMILES: CC(C)(C)[Si](C)(C)C#N
• Canonical SMILES: N#C[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C7H15NSi/c1-7(2,3)9(4,5)6-8/h1-5H3
• InChIKey: CWAKIXKDPQTVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyldimethylsilanecarbonitrile
• IUPAC Traditional name: tert-butyldimethylsilanecarbonitrile
• Synonyms: tert-Butyl-cyano-dimethylsilane; tert-Butyldimethylsilyl cyanide; 叔丁基氰基二甲基硅烷

Database IDs

• CAS Number: 56522-24-8
• MDL Number: MFCD00054923
• Beilstein Number: 2234709
• PubChem SID: 24851892; 162243626; 24865490
• PubChem CID: 4546849

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4304
• LogD (pH = 7.4): 2.4304
• Log P: 2.4304
• Molar Refractivity: 37.2561 cm^3
• Polarizability: 16.396786 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-79 °C(lit.); 76-81 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 23/24/25
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: (CH3)3CSi(CH3)2CN

DETAILS

Sigma Aldrich - 407852

Packaging
1, 10 g in glass bottle

Sigma Aldrich - 19910

Other Notes
Reagent for preparing silylated cyanohydrins from hindered ketones1