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144452

Sigma-Aldrich

tert-Butyl isocyanate

97%

Synonym(s):

2-isocyanato-2-methylpropane

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About This Item

Linear Formula:
(CH3)3CN=C=O
CAS Number:
1609-86-5
Molecular Weight:
99.13
Beilstein:
969479
EC Number:
216-544-9
MDL number:
MFCD00002035
UNSPSC Code:
12352100
PubChem Substance ID:
24848656
NACRES:
NA.22

Assay

97%

form

liquid

refractive index

n20/D 1.386 (lit.)

bp

85-86 °C (lit.)

density

0.868 g/mL at 25 °C (lit.)

functional group

amine

SMILES string

CC(C)(C)N=C=O

InChI

1S/C5H9NO/c1-5(2,3)6-4-7/h1-3H3

InChI key

MGOLNIXAPIAKFM-UHFFFAOYSA-N

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General description

tert-Butyl isocyanate undergoes [2+2] cycloaddition reaction with phosphagermaallene to yield 1-oxa-2-germacyclobutane. It also undergoes cycladdition reaction with molybdenum dioxo bis(aryloxide) complex to form novel 16-electron molybdenum oxo-imido bis(aryloxide) complex. It reacts with aluminum dihydride in the presence of trace amounts of water to yield terminal hydroxide containing dinuclear alumoxane.

Application

tert-Butyl isocyanate can be used:
  • In the preparation of isocyanate-treated graphite oxides (iGOs) which can be exfoliated in polar aprotic solvents to obtain graphene oxide nanoplatelets.
  • To modify metal-organic frameworks, postsynthetically, to obtain microporous urea-functionalized frameworks.
  • To the synthesis of terminal hydroxide containing dinuclear alumoxane from aluminum dihydride.

Signal Word

Danger

Hazard Classifications

Acute Tox. 1 Inhalation - Acute Tox. 4 Oral - Flam. Liq. 2 - Resp. Sens. 1 - Skin Corr. 1B - Skin Sens. 1 - STOT SE 3

Target Organs

Respiratory system

Supplementary Hazards

EUH014

Storage Class Code

3 - Flammable liquids

WGK

WGK 1

Flash Point(F)

24.8 °F - closed cup

Flash Point(C)

-4 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

FSL

Group 4: Flammable liquids
Type 1 petroleums
Hazardous rank II
Water insoluble liquid

JAN Code

144452-100G:
144452-5G:
144452-VAR:
144452-BULK:
144452-25G:

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Certificates of Analysis (COA)

Lot/Batch Number
MKCQ2793
MKCQ0663
MKCM5996
MKCH2690
01121JOV

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Ying Peng et al.
Inorganic chemistry, 43(4), 1217-1219 (2004-02-18)
A novel terminal hydroxide containing dinuclear alumoxane LAl(OH)OAlL(OCH=N-tBu) (3; L = HC(CMeNAr)2, Ar = 2,6-iPr2C6H3) was prepared by treatment of aluminum dihydride LAlH2 (1) and tert-butyl isocyanate in the presence of trace amounts of water and alternatively from 1 and
L W Wattenberg
Cancer research, 41(8), 2991-2994 (1981-08-01)
The effects of sodium cyanate, tert-butyl isocyanate, and benzyl isothiocyanate on carcinogen-induced neoplasia were studied in experiments in which the test compound was fed starting 1 week following completion of carcinogen administrations. Under these conditions, all three test compounds exerted
Dumitru Ghereg et al.
Chemistry (Weinheim an der Bergstrasse, Germany), 17(45), 12763-12772 (2011-10-01)
Phosphagermaallene Tip(tBu)Ge=C=PMes* 1 (Tip=2,4,6-triisopropylphenyl, Mes*=2,4,6-tri-tert-butylphenyl) reacts with phenyl isocyanate and tert-butyl isocyanate by a [2+2] cycloaddition that involves the Ge=C and C=O double bonds to afford 1-oxa-2-germacyclobutanes 2 and 3. With N,N'-dicyclohexylcarbodiimide, a [2+2] cycloaddition is observed between the Ge=C
Warren B Cross et al.
Inorganic chemistry, 45(11), 4556-4561 (2006-05-23)
The novel 16-electron molybdenum oxo-imido bis(aryloxide) complexes [Mo(NtBu)(O)(2,6-Me2C6H3O)2(py)] (1) and [Mo(NtBu)(O)(2,6-iPr2C6H3O)2(py)] (2) have been prepared by the salt elimination reactions of [Mo(NtBu)(O)Cl2(DME)] with the appropriate lithium aryloxide and from the cycloaddition reactions of tert-butyl isocyanate with the appropriate molybdenum dioxo
Emily Dugan et al.
Chemical communications (Cambridge, England), (29)(29), 3366-3368 (2008-07-18)
Isoreticular metal-organic framework-3 (IRMOF-3) has been postsynthetically modified with isocyanates to generate unprecedented, microporous urea-functionalized frameworks.
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