2-(trimethylsilyl)acetonitrile

• ChemBase ID: 147941
• Molecular Formular: C5H11NSi
• Molecular Mass: 113.23304
• Monoisotopic Mass: 113.06607589
• SMILES: C[Si](C)(C)CC#N
• Canonical SMILES: N#CC[Si](C)(C)C
• InChI: InChI=1S/C5H11NSi/c1-7(2,3)5-4-6/h5H2,1-3H3
• InChIKey: WJKMUGYQMMXILX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trimethylsilyl)acetonitrile
• IUPAC Traditional name: 2-(trimethylsilyl)acetonitrile
• Synonyms: TMSAN; (Cyanomethyl)trimethylsilane; (Trimethylsilyl)acetonitrile; 三甲基硅烷氰化甲烷; 三甲基硅烷氰

Database IDs

• CAS Number: 18293-53-3
• EC Number: 242-169-5
• MDL Number: MFCD00001882
• Beilstein Number: 1738845
• PubChem SID: 24857825; 24889707; 162242122
• PubChem CID: 87557

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3288
• LogD (pH = 7.4): 1.3288
• Log P: 1.3288
• Molar Refractivity: 27.4079 cm^3
• Polarizability: 12.712451 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65-70 °C/20 mmHg(lit.)
• Flash Point: 109.4 °F; 43 °C
• Density: 0.827 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.420; n20/D 1.420(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-23/24/25-36/37/38
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-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

Product Information

• Purity: ≥96.0% (GC); 99%
• Grade: purum
• Linear Formula: (CH3)3SiCH2CN

DETAILS

Sigma Aldrich - 295965

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 92746

Other Notes
TMSAN has broad synthetic use as C1 or C2 building block;; e.g. use of the anion for preparing unsaturated nitriles and for addition to epoxides1,2,3