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HomeProduct name list2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile

2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile

Synonym(s):2-(tert-Butoxycarbonyloxyimino)-2-phenyl-acetonitrile;Boc-ON

  • CAS NO.:58632-95-4
  • Empirical Formula: C13H14N2O3
  • Molecular Weight: 246.26
  • MDL number: MFCD00001863
  • EINECS: 261-370-9
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2023-04-23 13:52:06
2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile Structural

What is 2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile?

Chemical properties

White to off-white microcrystalline powder

The Uses of 2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile

Widely used for protection of amino groups in peptide synthesis and multi-step organic synthesis of small molecules.

Synthesis Reference(s)

Organic Syntheses, Coll. Vol. 6, p. 199, 1988
Tetrahedron Letters, 16, p. 4393, 1975 DOI: 10.1016/S0040-4039(00)91133-X

Purification Methods

Triturate the solid with 90% aqueous MeOH, filter, wash with 90% aqueous MeOH and dry it in a vacuum. Recrystallise it from MeOH (needles or plates), but use warm MeOH and cool to crystallise; do not boil as it decomposes slowly. IR has max 1785 (C=O) cm-1 and NMR (CDCl3) usually shows two tert-butyl singlets for syn and anti isomers. Store it in a brown bottle (fridge). It evolves CO2 at room temperature (stoppered bottle can explode!), but can be stored over silica gel which may extend its useful life to more than a year. [Itoh et al. Org Synth 59 95 1980.]

Properties of 2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile

Melting point: 85-88 °C (lit.)
Boiling point: 389.26°C (rough estimate)
Density  1.1855 (rough estimate)
refractive index  1.6450 (estimate)
storage temp.  -20°C
solubility  Soluble in water or 1% acetic acid
form  Fine Crystalline Powder
color  White to slightly beige
Water Solubility  insoluble
Sensitive  Moisture Sensitive
BRN  2217296
CAS DataBase Reference 58632-95-4(CAS DataBase Reference)
EPA Substance Registry System Benzeneacetonitrile, .alpha.-[[[(1,1-dimethylethoxy)carbonyl]oxy]imino]- (58632-95-4)

Safety information for 2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile

Signal word Danger
Pictogram(s)
ghs
Skull and Crossbones
Acute Toxicity
GHS06
ghs
Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H301:Acute toxicity,oral
H302:Acute toxicity,oral
H312:Acute toxicity,dermal
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H332:Acute toxicity,inhalation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P270:Do not eat, drink or smoke when using this product.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P405:Store locked up.
P501:Dispose of contents/container to..…

Computed Descriptors for 2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile

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