(isocyanomethyl)trimethylsilane

• ChemBase ID: 147690
• Molecular Formular: C5H11NSi
• Molecular Mass: 113.23304
• Monoisotopic Mass: 113.06607589
• SMILES: C[Si](C)(C)C[N+]#[C-]
• Canonical SMILES: C[Si](C[N+]#[C-])(C)C
• InChI: InChI=1S/C5H11NSi/c1-6-5-7(2,3)4/h5H2,2-4H3
• InChIKey: OLSTVZKPVGMQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isocyanomethyl)trimethylsilane
• IUPAC Traditional name: (isocyanomethyl)trimethylsilane
• Synonyms: (Isocyanomethyl)trimethylsilane; (Trimethylsilyl)methyl isocyanide; (异氰甲基)三甲基硅烷; (三甲基硅基)甲基化异腈

Database IDs

• CAS Number: 30718-17-3
• MDL Number: MFCD00043056
• Beilstein Number: 3930556
• PubChem SID: 24863423; 162241877
• PubChem CID: 450280

CALCULATED PROPERTIES

• Acid pKa: 16.182074
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.32159784
• LogD (pH = 7.4): 0.32159784
• Log P: 0.32159784
• Molar Refractivity: 36.8829 cm^3
• Polarizability: 13.200285 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52-53 °C/35 mmHg(lit.)
• Flash Point: <15 °C; <59 °F
• Density: 0.803 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.416(lit.); n20/D 1.417

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 11-23/24/25
• Safety Statements: 16-36/37/39-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331
• GHS Precautionary statements: P210-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 1993 3/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Shipped in: wet ice
• Linear Formula: (CH3)3SiCH2NC

DETAILS

Sigma Aldrich - 376159

Packaging
500 mg in glass bottle

Sigma Aldrich - 92773

Other Notes
For the preparation of trimethylsilylmethyl isothiocyanate1,2; For the synthesis of pyrrolidine derivatives (via silyl-formamidines or silyl-thioformimidates)3,4