에틸 (트리 페닐 포스 포라 닐리 덴) 아세테이트

Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester

HCID 70670CAS 1099-45-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: IIHPVYJPDKJYOU-UHFFFAOYSA-N
분자식: C22H21O2P
평균 분자량: 348.4 g/mol
단동위원소 질량: 348.12791654

이름 및 식별자

우선 이름: Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester
IUPAC: ethyl 2-(triphenyl-λ5-phosphanylidene)acetate
현지명: 에틸 (트리 페닐 포스 포라 닐리 덴) 아세테이트
영어명: Ethyl (triphenylphosphoranylidene)acetate
분자식: C22H21O2P
분자량: 348.37

이름 및 동의어

Ethyl (triphenylphosphoranylidene)acetate(Carbethoxymethylene)triphenylphosphorane(Ethoxycarbonylmethylene)triphenylphosphoraneNSC 72406Phosphorane, (carboxymethylene)triphenyl-, ethyl esterEINECS 214-151-7Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester((Ethoxycarbonyl)ethylidene)triphenylphosphorane[(Ethoxycarbonyl)ethylidene]triphenylphosphoraneRefChem:552121Acetic acid, (triphenylphosphoranylidene), ethyl esterPhosphorane, (carboxymethylene)triphenyl, ethyl ester

이름 더 보기

에틸(트리페닐포스포라닐리덴)아세테이트CEMTPP(triphenylphosphoranylidene)acetateEthoxyformylmethylene triphenylphosphine(CARBOETHOXYMETHYLENE)TRIPHENYLPHOSPHORANEEMYene)triphenyLAURORA KA-1176

Acetic acid, 2(triphenylphosphoranylidene), ethyl ester214-151-7InChI=1/C22H21O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H1099-45-2Ethyl 2-(triphenylphosphoranylidene)acetateTriphenylcarbethoxymethylenephosphoraneAcetic acid, (triphenylphosphoranylidene)-, ethyl esterMFCD00009183

데이터베이스 식별자

CAS: 1099-45-2
PubChem CID: 70670
DTXSID: DTXSID7061485
UNII: WX75SQL8ZF
EC Number: 214-151-7
Nikkaji: J217.213E

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: 25
형식 전하: 0
복잡도: 414

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Phosphorus Compounds

SpringerMaterials PropertiesChemical shift

Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: 128 · 128-130 °C (lit.)
끓는 점: 490.4 · 490.4±28.0 °C(Predicted)
밀도: 1.086 g/cm3 · 1.086 g/cm3
저장 조건: 2 · 2-8°C
용해도: 클로로포름, THF에 용해됨
물리적 상태: 가루
색상: 흰색에서 밝은 노란색
수용성: 불용성
BRN: 754639 · 754639
InChI: InChI=1S/C22H21O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3
InChIKey: IIHPVYJPDKJYOU-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
EPA: Acetic acid, (triphenylphosphoranylidene)-, ethyl ester (1099-45-2)

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 40% (2 of 5) of reports.

Danger

H300 (20%): Fatal if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See Triphenylphosphine oxide.

Hazard Classes and CategoriesAcute Tox. 2 (20%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN2811
HS 번호: 29310095
risk_code: 36/37/38-25-20/21/22
hazard_code: T,Xi,Xn
safety_code: 22-24/25-45-37/39-26-36
기존화학 물질: KE-34743
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationAcetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester: ACTIVE

응용 분야

용도A common Wittig reagent. A cholinesterase inhibitor.

상·하류 제품 정보

하류 제품

공급사50 곳

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