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Ethyl isocyanoacetate

HCID 533707
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기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
2999-46-4
표준 SMILES
[C-]#[N+]CC(=O)OCC
InChIKey
FPULFENIJDPZBX-UHFFFAOYSA-N
분자식
C5H7NO2
평균 분자량
113.11 g/mol
단동위원소 질량
113.04767846

이름 및 식별자

우선 이름
Ethyl isocyanoacetate
IUPAC
ethyl 2-isocyanoacetate
영어명
Ethyl isocyanoacetate
분자식
C5H7NO2
분자량
113.11

이름 및 동의어

Ethyl isocyanoacetate2999-46-4EINECS 221-077-9DTXSID20184078RefChem:596231DTXCID30106569221-077-9ethyl 2-isocyanoacetateIsocyanoacetic Acid Ethyl EsterAcetic acid, isocyano-, ethyl esterethyl-2-isocyanoacetateMFCD00000007
이름 더 보기
Isocyanoacetate2-Oxo-2-ethoxyethyl isocyanideeicaHANSA ISN-0528eica cas2999-46-4BIO-FARMA BF001872IsocyanicAcidEsterethyl isocyanzacetate
ETHYLISOCYANOACETATEAcetic acid, 2-isocyano-, ethyl esterethyl iso-cyanoacetateethyl isocyano-acetateethyl 2-isocyanoacetatethyl isocyano- acetateSCHEMBL7225isocyano-acetic acid ethylester

데이터베이스 식별자

CAS
2999-46-4
PubChem CID
533707
DTXSID
DTXSID20184078
EC Number
221-077-9
Nikkaji
J150.099F

물성

구조 계산 물성

XLogP
0.4
극성 표면적
30.7 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
3
무거운 원자 수
8
형식 전하
0
복잡도
122

물리화학적 성질

끓는 점
194 · 194-196 °C (lit.)
밀도
1.035 g/mL · 1.035 g/mL at 25 °C (lit.)
증기압
61.7 Pa · 61.7Pa at 25℃
굴절률
20 · n20/D 1.418(lit.)
인화점
184 °F · 184 °F
저장 조건
2 · 2-8°C
용해도
에 용해됨클로로포름, 메탄올 (약간 용해됨)
물리적 상태
액체
색상
투명한 호박색에서 진한 갈색까지
수용성
유기용매와 섞일 수 있음. 물과 약간 섞임.
BRN
3588613 · 3588613
InChI
1S/C5H7NO2/c1-3-8-5(7)4-6-2/h3-4H2,1H3
InChIKey
FPULFENIJDPZBX-UHFFFAOYSA-N
SMILES
CCOC(=O)C[N+]#[C-]
LogP
0.91 at · 0.91 at 25℃

화학적 성질

Light yellow to brom liquid. Slightly soluble in water and lye, miscible in ethanol and ether.

안전 및 규제

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

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 1.8% (1 of 55) of reports.

Danger

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 55 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 11-04-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17093
Hazard Classes and CategoriesAcute Tox. 4 (89.1%)

안전 데이터

wgk
3
ridadr
UN 2810 6.1/PG 3
HS 번호
29299090
risk_code
20/22-20/21/22
hazard_code
Xn
safety_code
36/37/39-26-36/37-24/25
포장분류
III
위험 등급
6.1
F 고인화성물질
8-9-21
Hazard Classifications
Acute Tox. 4 InhalationAcute Tox. 4 Oral
스토리지 클래스
10 - Combustible liquids

화학 및 산업

응용 분야

용도Ethyl Isocyanoacetate, is a cyclization synthon used to prepare pyrroles, oxazolines, benzodiazepines, oxazoles and imidazoles. Ethyl isocyanoacetate can be used to prepare pyrroles,1,2 oxazolines, benzodiazepines, oxazoles and imidazoles.

일반 설명Material may darken upon storage

제조 방법 · 1건

synthesis of ethyl isocyanoacetate A solution containing N-formyl glycine ethyl ester (1, 1.31 g, 10 mmol), DIPEA (2.62 g, 20 mmol) and DMAP (0.45 g, 3 mmol) in dry DCM (10 mL) was loaded in a sample loop and combined with a second stream containing triphosgene (2, 0.98 g, 3.3 mmol) also dissolved in dry DCM (10 mL) at individual channel flow rates of 0.5 mL/min. The combined stream was directed into two linked 10 mL FEP reactor vessels to achieve a 20 minutes residence time at ambient temperature. The output was collect and the solvent was carefully evaporated to 80% of its total volume. The crude material was filtered through silica (5 g) and washed with DCM (2 × 10 mL) to obtain the salt-free product. The desired product 3 was obtained as dark yellow oil after evaporation of the organic phase (1.03 g, 91 % isolated yield, >97% purity by 1H NMR).

상·하류 제품 정보

하류 제품

5-페닐-1,3-옥사졸-4-카르보닐클로라이드에틸3-메틸-2-인돌카르복실레이트디에틸1H-피롤-2,4-디카르복실레이트Ethyl isothiocyanatoacetate에틸4-포르밀-1H-피롤-2-카르복실레이트

관련 반응

235건
반응 기록 만들기
HRID 10154 반응식
HRID 10154반응물로uspto-grants-2006_08
HRID 25166 반응식
HRID 25166반응물로uspto-grants-2005_02
HRID 25260 반응식
HRID 25260반응물로uspto-grants-2005_02
HRID 48353 반응식
HRID 48353반응물로uspto-grants-2004_03
HRID 63783 반응식
HRID 63783반응물로uspto-grants-2016_09
HRID 75249 반응식
HRID 75249반응물로uspto-grants-2014_09
HRID 75254 반응식
HRID 75254반응물로uspto-grants-2014_09
HRID 75257 반응식
HRID 75257반응물로uspto-grants-2014_09
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