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2-Methylpropylisocyanid

Tert-Butyl isocyanide

HCID 23577
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Grundinformationen

CAS
7188-38-7
Standard-SMILES
[C-]#[N+]C(C)(C)C
InChIKey
FAGLEPBREOXSAC-UHFFFAOYSA-N
Summenformel
C5H9N
Durchschnittliche Molmasse
83,13 g/mol
Monoisotopische Masse
83,07349929

Überblick

Tert-butylisonitrile is an isocyanide.

Namen und Bezeichner

Bevorzugter Name
Tert-Butyl isocyanide
IUPAC
2-isocyano-2-methylpropane
Lokaler Name
2-Methylpropylisocyanid
Englischer Name
tert-Butyl isocyanide
Summenformel
C5H9N
Molmasse
83.13

Namen und Synonyme

tert-BUTYL ISOCYANIDE7188-38-72-Isocyano-2-methylpropanetert-Butylisonitrilet-ButylisonitrileTBINPropane, 2-isocyano-2-methyl-t-Butyl isocyanide2-Methyl-2-isocyanopropane1,1-dimethylethyl isocyanidetert-Bu-NC22S4Z857K3
Weitere Namen anzeigen
2-ISOCYANO-2-METHYL-PROPANETERT-BUTYL ISONITRILE(CH3)3CNC2-methylpropyl cyanidet-Butylisocyanide,min.98%
NSC-141687DTXSID60222145RefChem:188204DTXCID60144636230-553-5tert-butylisocyanide2-Methylpropyl isocyanidet-butylisocyanide

Datenbank-Bezeichner

CAS
7188-38-7
PubChem CID
23577
DTXSID
DTXSID60222145
ChEBI
CHEBI:235305
UNII
22S4Z857K3
EC Number
230-553-5
Nikkaji
J2.267.272J、J42.749G

Eigenschaften

Berechnete Struktureigenschaften

XLogP
0,9
Polarare Oberfläche (TPSA)
4,4 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
0
Schwere Atome
6
Formalladung
0
Komplexität
77,8

Physikochemische Eigenschaften

Schmelzpunkt
148 · 148-150 °C
Siedepunkt
91 °C · 91 °C(lit.)
Dichte
0.735 g/mL · 0.735 g/mL at 25 °C(lit.)
Brechungsindex
20 · n20/D 1.376(lit.)
Flammpunkt
-2 °C · -2 °C
storage temp.
2 · Inert atmosphere,2-8°C
Löslichkeit
Soluble in organic solvents such as ethanol, methanol, ether, toluene and dichloromethane.
Aggregatzustand
liquid
Wichte
0.735 · 0.735
Farbe
colorless
BRN
1903156 · 1903156
Stabilität
store cold
InChI
InChI=1S/C5H9N/c1-5(2,3)6-4/h1-3H3
InChIKey
FAGLEPBREOXSAC-UHFFFAOYSA-N
SMILES
C(C)(C)(C)[N+]#[C-]
CAS Datenbank
7188 · 7188-38-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P271, P280, P284, P303+P361+P353, P304+P340, P316, P320, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationPropane, 2-isocyano-2-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Toxikologische Informationen

Treatment · 1 Eintrag

Antidotes to cyanide poisoning include hydroxocobalamin and sodium nitrite, which release the cyanide from the cytochrome system, and rhodanase, which is an enzyme occurring naturally in mammals that combines serum cyanide with thiosulfate, producing comparatively harmless thiocyanate. Oxygen therapy can also be administered. (L97)

Health Effects · 1 Eintrag

Exposure to high levels of cyanide for a short time harms the brain and heart and can even cause coma, seizures, apnea, cardiac arrest and death. Chronic inhalation of cyanide causes breathing difficulties, chest pain, vomiting, blood changes, headaches, and enlargement of the thyroid gland. Skin contact with cyanide salts can irritate and produce sores. (L96, L97)

Chemie und Industrie

Pharmakologische Informationen

Metabolism/Metabolites · 1 Eintrag

Cyanide is rapidly alsorbed through oral, inhalation, and dermal routes and distributed throughout the body. Cyanide is mainly metabolized into thiocyanate by either rhodanese or 3-mercaptopyruvate sulfur transferase. Cyanide metabolites are excreted in the urine. (L96)

Anwendungen · 2 Einträge

Beschreibungtert-Butyl isocyanide is a key regent for synthesizing many heterocycles and can undergo many cyclization reactions1. It is a colorless liquid, with a strong smell, bench-stable, and soluble in most organic solvents, including methanol, ethanol, ether, toluene, and dichloromethane. Many combinations of 5-member heterocycles with C, N, S, and O atoms, and even boron-containing cycles can be done via [4+1] cycloaddition. Except for heterocyclization, the reagent can be used as a mild esterification reagent, especially in the chemistry of β-lactam antibiotics, penicillins, and cephalosporins. The Passerini reaction with α-geminal polyhalogenated aldehydes allows easy esterification of such intricate substrates.

Verwendentert-Butyl isocyanide is used in a tin-free procedure for alkyl radical reactions in the presence of a free-radical initiator. It is a useful intermediate in multicomponent reactions. It is also used in the synthesis of coumarines, 4H-chromenes, isoxazolines and to trap 2-cyclopropylidene-1,3-diones.

Darstellung · 1 Eintrag

synthetischeCAUTION: Use a well-ventilated hood and observe all precautions when using hydrogen cyanide.To a 1-1, stainless steel Hoke pressure cylinder in a well-ventilated hood is added 196 gm (3.5 moles) of isobutene, 95 gm (3.5 moles) of hydrogen cyanide, and 100 gm (0.7 mole) or cuprous bromide. The cylinder is closed, shaken for 15 hr at 70°C, cooled to room temperature, and vented cautiously in the hood, and the viscous residue is poured slowly into aqueous potassium cyanide (260 gm in 100 ml of water) to decompose the cuprous complex, liberating an organic layer. The organic layer is separated, dried, and distilled under reduced pressure to afford 97 g tert-Butyl isocyanide, b.p. 60-63°C (314 mm Hg), ng 1.3749, IR 2143 s, 1472 m, 1368 m, 1230 m, 1208 m, 855 w c m - 1; yield, 33% based on starting isobutylene; 16% based on CuBr.

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Exposure RoutesOral (L96) ; inhalation (L96) ; dermal (L96)
Toxicity Summary · 1 Eintrag

Cyanide is an inhibitor of cytochrome c oxidase in the fourth complex of the electron transport chain (found in the membrane of the mitochondria of eukaryotic cells). It complexes with the ferric iron atom in this enzyme. The binding of cyanide to this cytochrome prevents transport of electrons from cytochrome c oxidase to oxygen. As a result, the electron transport chain is disrupted and the cell can no longer aerobically produce ATP for energy. Tissues that mainly depend on aerobic respiration, such as the central nervous system and the heart, are particularly affected. Cyanide is also known produce some of its toxic effects by binding to catalase, glutathione peroxidase, methemoglobin, hydroxocobalamin, phosphatase, tyrosinase, ascorbic acid oxidase, xanthine oxidase, succinic dehydrogenase, and Cu/Zn superoxide dismutase. Cyanide binds to the ferric ion of methemoglobin to form inactive cyanmethemoglobin. (L97)

Signs and SymptomsCyanide poisoning is identified by rapid, deep breathing and shortness of breath, general weakness, giddiness, headaches, vertigo, confusion, convulsions/seizures and eventually loss of consciousness. (L96, L97)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

Sicherheitsdaten

wgk
3
ridadr
UN 1993 3/PG 2
hs_code
29299090
RTECS-Nr.
EQ7102500
risk_code
11-23-2017/11/23
hazard_code
F,T
safety_code
16-45
hazard_class
3
packing_group
II
Speicherklasse
3 - Flammable liquids
Hazard Classifications
Acute Tox. 2 InhalationFlam. Liq. 2

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