Ethyl 2-(triphenylphosphoranylidene)propionate

HCID 79792CAS 5717-37-3

기본 정보

표준 SMILES: CCOC(=O)C(C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: KZENFXVDPUMQOE-UHFFFAOYSA-N
분자식: C23H23O2P
평균 분자량: 362.4 g/mol
단동위원소 질량: 362.14356661

이름 및 식별자

우선 이름: Ethyl 2-(triphenylphosphoranylidene)propionate
IUPAC: ethyl 2-(triphenyl-λ5-phosphanylidene)propanoate
영어명: Ethyl 2-(triphenylphosphoranylidene)propionate
분자식: C23H23O2P
분자량: 362.4

이름 및 동의어

5717-37-3Ethyl 2-(triphenylphosphoranylidene)propionateEthyl 2-(triphenylphosphoranylidene)propanoate(Carbethoxyethylidene)triphenylphosphoraneEthyl 2-(triphenyl-lambda5-phosphanylidene)propanoatePropanoic acid, 2-(triphenylphosphoranylidene)-, ethyl ester1-(Ethoxycarbonyl)ethylidenetriphenylphosphoraneEINECS 227-215-4(Carbethoxyethylidine)triphenylphosphorane1-CarboethoxyethylidenetriphenylphosphoraneDTXSID202058181-Ethoxycarbonyl-ethyliden-phosphoran

이름 더 보기

CEETPP1-CARBOETHOXYETHYLIDENE TRIPHENYLPHOSPHORANECEYAURORA KA-4803idene)triphenyL(CarbethoxyethyLLABOTEST-BB LT00454031Sacubitril Impurity 81Ethoxyl-ethyl-triphenylphosphine

NSC 76468Propionic acid, 2-(triphenylphosphoranylidene)-, ethyl esterPropanoic acid, 2-triphenylphosphoranylidene-, ethyl esterRefChem:138557DTXCID50128309227-215-4KZENFXVDPUMQOE-UHFFFAOYSA-N(1-Ethoxycarbonylethylidene)triphenylphosphorane

데이터베이스 식별자

CAS: 5717-37-3
PubChem CID: 79792
DTXSID: DTXSID20205818
UNII: CN2HY6C9MT
EC Number: 227-215-4
Nikkaji: J225.111F、J728.504C

물성

구조 계산 물성

XLogP: 4.3
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 6
무거운 원자 수: 26
형식 전하: 0
복잡도: 454

물리화학적 성질

녹는점: 158 · 158-162 °C (lit.)
끓는 점: 497.2 · 497.2±28.0 °C(Predicted)
밀도: 1.14 · 1.14±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 결정성 분말
색상: 노란색
수용성: 물에 용해됩니다.
BRN: 757112 · 757112
InChI: InChI=1S/C23H23O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,3H2,1-2H3
InChIKey: KZENFXVDPUMQOE-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C
NIST: 2 · Propanoic acid, 2-(triphenylphosphoranylidene)-, ethyl ester(5717-37-3)

화학적 성질

yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, 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 7 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (28.6%)

안전 및 보호

Protective Action Criteria (PAC) · 3건

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

안전 데이터

wgk: 3
ridadr: 2811
HS 번호: 29319090
risk_code: 36/37/38-25
hazard_code: T
safety_code: 45-37/39-26
포장분류: Ⅲ
위험 등급: 6.1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도(1-Ethoxycarbonylethylidene)triphenylphosphorane is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals. Its also a Horner-Wadsworth-Emmons reagent. It can be used for olefination. It can also be utilized for the synthesis of more complex compounds, such as (29S,37S)-isomer of malevamide E, a potent ion-channel inhibitor.