tert-butyldiphenylsilanecarbonitrile

• ChemBase ID: 156157
• Molecular Formular: C17H19NSi
• Molecular Mass: 265.42496
• Monoisotopic Mass: 265.12867615
• SMILES: CC(C)(C)[Si](C#N)(c1ccccc1)c1ccccc1
• Canonical SMILES: N#C[Si](C(C)(C)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H19NSi/c1-17(2,3)19(14-18,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,1-3H3
• InChIKey: ZJHNDMZEXWDAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyldiphenylsilanecarbonitrile
• IUPAC Traditional name: tert-butyldiphenylsilanecarbonitrile
• Synonyms: tert-Butyl-cyano-diphenylsilane; tert-Butyldiphenylsilyl cyanide; 叔丁基苯氰基硅烷

Database IDs

• CAS Number: 145545-43-3
• MDL Number: MFCD00191878
• Beilstein Number: 5907340
• PubChem SID: 162250295; 24851899
• PubChem CID: 3538845

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1488
• LogD (pH = 7.4): 5.1488
• Log P: 5.1488
• Molar Refractivity: 77.1065 cm^3
• Polarizability: 31.957355 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 136 °C/0.7 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.017 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.559(lit.); n20/D 1.560
• Vapor Pressure: 0.71 psi ( 55 °C)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3382
• 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, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3382 6.1/PG 1

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C17H19NSi

DETAILS

Sigma Aldrich - 19922

Other Notes
Reagent for preparing silylated cyanohydrins from hindered ketones1