trimethylsilanecarbonitrile

• ChemBase ID: 135650
• Molecular Formular: C4H9NSi
• Molecular Mass: 100.19911484
• Monoisotopic Mass: 100.05378066
• SMILES: C[Si](C)(C)[13C]#N
• Canonical SMILES: N#[13C][Si](C)(C)C
• InChI: InChI=1S/C4H9NSi/c1-6(2,3)4-5/h1-3H3/i4+1
• InChIKey: LEIMLDGFXIOXMT-AZXPZELESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylsilanecarbonitrile
• IUPAC Traditional name: trimethylsilyl cyanide
• Synonyms: Trimethylsilyl cyanide-13C; 三甲基硅氰-13C

Database IDs

• CAS Number: 56804-58-1
• MDL Number: MFCD10566985
• PubChem SID: 162229923
• PubChem CID: 12430936

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9191
• LogD (pH = 7.4): 1.9191
• Log P: 1.9191
• Molar Refractivity: 23.3029 cm^3
• Polarizability: 10.87245 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 8-11 °C
• Boiling Point: 114-117 °C
• Flash Point: 1 °C; 33.8 °F
• Density: 0.801 g/mL at 20 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Flammable (F); Highly toxic (T+)
• UN Number: 3384
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 11-26/27/28-29
• Safety Statements: 16-36/37/39-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H300 +H310 + H330
• GHS Precautionary statements: P210-P260-P264-P280-P284-P301 + P310
• RID/ADR: UN 3384 6.1/PG 1

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 100.20 by atom % calculation
• Linear Formula: (CH3)3Si13CN

DETAILS

Sigma Aldrich - 675733

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.