Ethyl phenylcyanoacetate

HCID 95298CAS 4553-07-5

기본 정보

표준 SMILES: CCOC(=O)C(C#N)c1ccccc1
InChIKey: SXIRJEDGTAKGKU-UHFFFAOYSA-N
분자식: C11H11NO2
평균 분자량: 189.21 g/mol
단동위원소 질량: 189.07897859

개요

Ethyl phenylcyanoacetate is an alpha-substituted cyanoacetate ester that consists of ethyl cyanoacetate bearing an alpha-phenyl substituent. It is an ethyl ester and an alpha-substituted cyanoacetate ester.

이름 및 식별자

우선 이름: Ethyl phenylcyanoacetate
IUPAC: ethyl 2-cyano-2-phenylacetate
영어명: Ethyl phenylcyanoacetate
분자식: C11H11NO2
분자량: 189.21

이름 및 동의어

Ethyl phenylcyanoacetateEthyl 2-cyano-2-phenylacetatePhenylcyanoacetic acid ethyl esterEthyl alpha-cyanophenylacetateethyl cyano(phenyl)acetateEthyl alpha-cyano-alpha-phenylacetatealpha-cyanobenzeneacetic acid, ethyl esterAI3-05831CHEBI:51926NSC 362DTXSID101032223EINECS 224-921-4

이름 더 보기

RARECHEM AK ML 0109PhenylethylcyanoacetamideEthylPhenylcyanoacetate>Ethylphenylcyanoacetate,98%Ethyl phenylcyanoacetate 95%Ethyl phenylcyanoacetate,97%Ethylphenylcyanoaceicacidester

RefChem:596374DTXCID401517232224-921-44553-07-5Ethyl cyanophenylacetateMFCD00001866Benzeneacetic acid, alpha-cyano-, ethyl esterethyl-2-phenylcyanoacetate

데이터베이스 식별자

CAS: 4553-07-5
PubChem CID: 95298
DTXSID: DTXSID101032223
ChEBI: CHEBI:51926
UNII: WJ2Z34X5XM
EC Number: 224-921-4
Nikkaji: J122.038A

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 50.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 235

물리화학적 성질

녹는점: 115 · 115-116 °C
끓는 점: 275 °C · 275 °C (lit.)
밀도: 1.09 g/mL · 1.09 g/mL at 25 °C (lit.)
굴절률: 1.5033 · 1.5033-1.5053
인화점: 110 °C · >110°C
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름, DMSO, 메탄올(약간 용해됨)
물리적 상태: 액체
색상: 무색투명~연황색
BRN: 611232 · 611232
InChI: 1S/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
InChIKey: SXIRJEDGTAKGKU-UHFFFAOYSA-N
SMILES: CCOC(=O)C(C#N)c1ccccc1

화학적 성질

clear colorless to light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
ridadr: UN3276
HS 번호: 29269095
risk_code: 20/21-36/37/38-20/21/22
hazard_code: Xn
safety_code: 23-37/39-26
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도Ethyl phenylcyanoacetateis a reagent used for the asymmetric synthesis of(-)-manzacidin A.It is also a useful reagent for C-C bond formation by conjugate additions with vinyl sulfones.

상·하류 제품 정보

상류 원료

브로모벤젠 Benzeneacetonitrile, α-(dimethoxymethyl)-Acetic acid, cyanodiazo-, ethyl ester 아이오도벤젠 에틸 사이아노아세테이트 벤젠 톨루엔 인산 트리나트륨

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

北京福源坊科技有限公司010-57903446 15869909019 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

추가 설명

정의ChEBI: An alpha-substituted cyanoacetate ester that consists of ethyl cyanoacetate bearing an alpha-phenyl substituent.

연결된 노트

불러오는 중…