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Tert-Butyl isocyanide

HCID 23577
새 노트새 반응견적 요청하기
인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
7188-38-7
표준 SMILES
[C-]#[N+]C(C)(C)C
InChIKey
FAGLEPBREOXSAC-UHFFFAOYSA-N
분자식
C5H9N
평균 분자량
83.13 g/mol
단동위원소 질량
83.07349929

개요

Tert-butylisonitrile is an isocyanide.

이름 및 식별자

우선 이름
Tert-Butyl isocyanide
IUPAC
2-isocyano-2-methylpropane
영어명
tert-Butyl isocyanide
분자식
C5H9N
분자량
83.13

이름 및 동의어

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
이름 더 보기
2-ISOCYANO-2-METHYL-PROPANETERT-BUTYL ISONITRILE(CH3)3CNC2-methylpropyl cyanidet-Butylisocyanide,min.98%
NSC-141687DTXSID60222145RefChem:188204DTXCID60144636230-553-5tert-butylisocyanide2-Methylpropyl isocyanidet-butylisocyanide

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
0.9
극성 표면적
4.4 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
0
무거운 원자 수
6
형식 전하
0
복잡도
77.8

물리화학적 성질

녹는점
148 · 148-150 °C
끓는 점
91 °C · 91 °C(lit.)
밀도
0.735 g/mL · 0.735 g/mL at 25 °C(lit.)
굴절률
20 · n20/D 1.376(lit.)
인화점
-2 °C · -2 °C
저장 조건
2 · Inert atmosphere,2-8°C
용해도
에탄올, 메탄올, 에테르, 톨루엔, 디클로로메탄과 같은 유기용매에 용해됩니다.
물리적 상태
액체
Specific Gravity
0.735 · 0.735
색상
무색의
BRN
1903156 · 1903156
안정성
냉각
InChI
InChI=1S/C5H9N/c1-5(2,3)6-4/h1-3H3
InChIKey
FAGLEPBREOXSAC-UHFFFAOYSA-N
SMILES
C(C)(C)(C)[N+]#[C-]

화학적 성질

clear colorless liquid

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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%)

독성 정보

Treatment · 1건

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 · 1건

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)

Exposure RoutesOral (L96) ; inhalation (L96) ; dermal (L96)

화학 및 산업

약리 정보

Metabolism/Metabolites · 1건

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)

응용 분야 · 3건

개요tert-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.

용도tert-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.

일반 설명Carbon 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.

제조 방법 · 1건

CAUTION: 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.

관련 반응

917건
반응 기록 만들기
HRID 7507 반응식
HRID 7507반응물로uspto-grants-2006_08
HRID 7508 반응식
HRID 7508반응물로uspto-grants-2006_08
HRID 7509 반응식
HRID 7509반응물로uspto-grants-2006_08
HRID 7510 반응식
HRID 7510반응물로uspto-grants-2006_08
HRID 7514 반응식
HRID 7514반응물로uspto-grants-2006_08
HRID 7516 반응식
HRID 7516반응물로uspto-grants-2006_08
HRID 7517 반응식
HRID 7517반응물로uspto-grants-2006_08
HRID 29096 반응식
HRID 29096반응물로uspto-grants-2008_09
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Toxicity Summary · 1건

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).

안전 데이터

wgk
3
rtecs
EQ7102500
ridadr
UN 1993 3/PG 2
HS 번호
29299090
risk_code
11-23-2017/11/23
hazard_code
F,T
safety_code
16-45
포장분류
II
위험 등급
3
Hazard Classifications
Acute Tox. 2 InhalationFlam. Liq. 2
스토리지 클래스
3 - Flammable liquids

상·하류 제품 정보

상류 원료

염화트리에틸벤질암모늄클로로포름디클로로메탄3차-뷰틸아민

하류 제품

N-(tert-부틸)-3-니트로벤즈아미드2H-1,2,4-벤조티아디아진1,1-디옥사이드