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260630

Sigma-Aldrich

tert-Butyl isocyanide

98%

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Synonym(s):
1,1-Dimethylethyl isocyanide, 1-tert-Butylisonitrile, 2-Isocyano-2-methylpropane, t-Butylisonitrile, tert-Butylisonitrile
Linear Formula:
(CH3)3CNC
CAS Number:
Molecular Weight:
83.13
Beilstein/REAXYS Number:
1903156
EC Number:
MDL number:
PubChem Substance ID:
NACRES:
NA.22

assay

98%

form

liquid

refractive index

n20/D 1.376 (lit.)

bp

91 °C (lit.)

density

0.735 g/mL at 25 °C (lit.)

SMILES string

CC(C)(C)[N+]#[C-]

InChI

1S/C5H9N/c1-5(2,3)6-4/h1-3H3

InChI key

FAGLEPBREOXSAC-UHFFFAOYSA-N

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1 of 4

This Item
419885416738144452
vibrant-m

260630

tert-Butyl isocyanide

vibrant-m

419885

tert-Butyl propiolate

vibrant-m

416738

S-tert-Butyl thioacetate

vibrant-m

144452

tert-Butyl isocyanate

assay

98%

assay

98%

assay

98%

assay

97%

density

0.735 g/mL at 25 °C (lit.)

density

0.919 g/mL at 25 °C (lit.)

density

0.927 g/mL at 25 °C (lit.)

density

0.868 g/mL at 25 °C (lit.)

bp

91 °C (lit.)

bp

52-53 °C/27 mmHg (lit.)

bp

135-136 °C (lit.)

bp

85-86 °C (lit.)

refractive index

n20/D 1.376 (lit.)

refractive index

n20/D 1.418 (lit.)

refractive index

n20/D 1.453 (lit.)

refractive index

n20/D 1.386 (lit.)

form

liquid

form

liquid

form

liquid

form

liquid

General description

Carbon dative bond formation by tert-butyl isocyanide on the germanium (100) surface has been reported. It also forms complexes with metals and inserts into metal-carbon bonds to form iminoacyls.

Application

tert-Butyl isocyanide was used in the synthesis of coumarines, 4H-chromenes and isoxazolines. It was also used to trap 2-cyclopropylidene-1,3-diones.

pictograms

FlameSkull and crossbones

signalword

Danger

Hazard Classifications

Acute Tox. 2 Inhalation - Flam. Liq. 2

Storage Class

3 - Flammable liquids

wgk_germany

WGK 3

flash_point_f

28.4 °F - closed cup

flash_point_c

-2 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter


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Customers Also Viewed

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1 of 3

Graham A Bowmaker et al.
Dalton transactions (Cambridge, England : 2003), (13)(13), 1710-1720 (2008-03-21)
Single-crystal structural characterizations confirm the existence of the unusual 1 : 4 copper(I) halide : unidentate ligand adducts [Cu(CNt-Bu)4]X for X = Cl, Br (two forms), I (the chloride and one form of the bromide being solvated) with crystal packing
Journal of the Chemical Society. Chemical Communications, 189-189 (1987)
Synthesis of coumarines and 4H-chromenes through the reaction of tert-butyl isocyanide and dialkyl acetylenedicarboxylates in presence of 2-hydroxybenzaldehydes.
Yavari I, et al.
Synthesis, 5, 679-682 (2004)
Habib Nasri et al.
Inorganic chemistry, 43(9), 2932-2942 (2004-04-27)
The addition of the strongly pi-bonding ligands CO or tert-butyl isocyanide to the low-spin five-coordinate iron(II) nitrite species [Fe(TpivPP)(NO2)]- (TpivPP = picket fence porphyrin) gives two new six-coordinate species [Fe(TpivPP)(NO2)(CO)]- and [Fe(TpivPP)(NO2)(t-BuNC)]-. These species have been characterized by single-crystal structure
D Bandyopadhyay et al.
Biochemistry, 35(5), 1500-1505 (1996-02-06)
The kinetics of tert-butyl isocyanide binding to the heme protein horseradish peroxidase (HRP) at 22 degrees C was examined on all time scales, from minutes to picoseconds, in aqueous borate buffer at pH 9.08. Unlike myoglobin (Mb) or hemoglobin, HRP

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