CAS 15121-89-8 Ethyl (2E)-4-oxo-4-phenyl-2-butenoate (HCID 5369605)

개요

See also: Ethyl 3-benzoyl acrylate (annotation moved to).

이름 및 식별자

우선 이름: Ethyl (2E)-4-oxo-4-phenyl-2-butenoate
IUPAC: ethyl (E)-4-oxo-4-phenylbut-2-enoate
영어명: Ethyl 3-benzoylacrylate
분자식: C12H12O3
분자량: 204.22

이름 및 동의어

15121-89-8E-ethyl-4-oxo-4-phenylcrotonateEthyl (2E)-4-oxo-4-phenyl-2-butenoateDTXSID50934189RefChem:1084665DTXCID701841602408-040-4Ethyl 3-benzoylacrylate17450-56-5ethyl 4-oxo-4-phenylbut-2-enoateethyl (E)-4-oxo-4-phenylbut-2-enoate(E)-Ethyl 4-oxo-4-phenylbut-2-enoate

이름 더 보기

E3BA3-Benzoyl EthylEnalapril Impurity 4Enalapril Impurity 7Enalapril Impurity 3Imidapril Impurity 22ETHYL BENZOYL ACRYLATELABOTEST-BB LT01148423

Ethyl trans-3-Benzoylacrylateethyl (2E)-4-oxo-4-phenylbut-2-enoate2-Butenoic acid, 4-oxo-4-phenyl-, ethyl ester, (2E)-MFCD000115332-Butenoic acid, 4-oxo-4-phenyl-, ethyl esterAI3-10548EC 408-040-4Ethyl (2E)-4-oxo-4-phenyl-2-butenoate #

데이터베이스 식별자

CAS: 15121-89-8、17450-56-5
PubChem CID: 5369605
DTXSID: DTXSID50934189
ChEMBL: CHEMBL4063314
UNII: 8433EH7KSW
EC Number: 408-040-4、438-510-4、604-780-9
Nikkaji: J134.886H、J208.122I

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 15
형식 전하: 0
복잡도: 250

물리화학적 성질

녹는점: 32 °C · 32 °C
끓는 점: 184 · 184-185 °C/25 mmHg (lit.)
밀도: 1.112 g/mL · 1.112 g/mL at 25 °C (lit.)
굴절률: 1.542 · 1.542-1.546
인화점: 88 °C · 88°C
저장 조건: Sealed in dry,Room Temperature
물리적 상태: liquid
Specific Gravity: 1.112 · 1.112
BRN: 2210035 · 2210035
InChI: 1S/C12H12O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
InChIKey: ACXLBHHUHSJENU-HJWRWDBZSA-N
SMILES: CCOC(=O)\C=C\C(=O)c1ccccc1

화학적 성질

clear yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Danger

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

P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory Information · 2건

Status: Active Update: 15-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8380

Status: Cease Manufacture Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/3739

Hazard Classes and Categories · 4건

Acute Tox. 4 (100%)

Acute toxicity - category 4

Acute Tox. 4 *

안전 데이터

wgk: 3
ridadr: UN2810
HS 번호: 29183000
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 24/25-37/39-26-36
포장분류: III
위험 등급: 6.1
기존화학 물질: 99-3-1284
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도Ethyl 3-benzoylacrylate is an impurity of Enalapril (E555250), anantihypertensive and an angiotensin-converting enzyme (ACE) inhibitor.

일반 설명Ethyl 3-benzoylacrylate (ethyl trans-3-benzoylacrylate) undergoes enantioselective guanidine catalyst promoted Michael addition reaction with dithranol to yield Michael adduct.