메틸 (트리 페닐 포스 포라 닐리 덴) 아세테이트 (CMMTPP)

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

HCID 17453CAS 2605-67-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: NTNUDYROPUKXNA-UHFFFAOYSA-N
분자식: C21H19O2P
평균 분자량: 334.3 g/mol
단동위원소 질량: 334.11226648

이름 및 식별자

우선 이름: Acetic acid, 2-(triphenylphosphoranylidene)-, methyl ester
IUPAC: methyl 2-(triphenyl-λ5-phosphanylidene)acetate
현지명: 메틸 (트리 페닐 포스 포라 닐리 덴) 아세테이트 (CMMTPP)
영어명: Methyl (triphenylphosphoranylidene)acetate
분자식: C21H19O2P
분자량: 334.35

이름 및 동의어

2605-67-6Methyl (triphenylphosphoranylidene)acetate(Carbomethoxymethylene)triphenylphosphoraneAcetic acid, (triphenylphosphoranylidene)-, methyl ester(Triphenylphosphoranylidene)acetic acid methyl esterMethyl triphenylphosphoranylideneacetateTriphenyl(carbomethoxymethylene)phosphoraneAcetic acid, 2-(triphenylphosphoranylidene)-, methyl esterEINECS 220-018-4((Methoxycarbonyl)methylene)triphenylphosphorane[(Methoxycarbonyl)methylene]triphenylphosphoraneNSC 117573

이름 더 보기

메틸(트리페닐포스포라닐리덴)아세테이트(CMMTPP)메틸(트리페닐포스포라닐이덴)아세트산메틸(트리페닐포스포라닐이덴)아세트산(METHOXYCARBONYLMETHYLENE)TRIPHENYLPHOSPHORANEmethyl 2-(triphenyl-λ-phosphanylidene)acetateCMETPPAURORA KA-874idene)acetatemethyl 2-(triphenyl-Aceticacid,(triphenylphosphoranylideneMethyl (triphenylphosphoranylidene)acet

NSC 407395DTXSID6062549RefChem:552122DTXCID5037440220-018-4InChI=1/C21H19O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1HMethyl 2-(triphenylphosphoranylidene)acetateCARBOMETHOXYMETHYLENE TRIPHENYLPHOSPHORANE

데이터베이스 식별자

CAS: 2605-67-6
PubChem CID: 17453
DTXSID: DTXSID6062549
ChEMBL: CHEMBL1715161
UNII: D9MZ753Q8K
EC Number: 220-018-4
Nikkaji: J24.865G

물성

구조 계산 물성

XLogP: 4
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 5
무거운 원자 수: 24
형식 전하: 0
복잡도: 400

실험 및 물리화학적 성질

SpringerMaterials PropertiesCrystal structure

물리화학적 성질

녹는점: 168 · 168-172 °C (lit.)
끓는 점: 165 · 165~170℃
밀도: 1.17 · 1.17±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 아세토니트릴(약간 용해됨), 클로로포름(약간 용해됨)
물리적 상태: 가루
색상: 흰색에서 황백색까지
수용성: 불용성
BRN: 618430 · 618430
InChI: InChI=1S/C21H19O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3
InChIKey: NTNUDYROPUKXNA-UHFFFAOYSA-N
SMILES: C(OC)(=O)C=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
EPA: Acetic acid, (triphenylphosphoranylidene)-, methyl ester (2605-67-6)

화학적 성질

white to off-white powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Acetic acid, (triphenylphosphoranylidene)-, methyl ester

Status: Active Update: 21-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/28364

Hazard Classes and CategoriesAcute Tox. 3 (50%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29319090
risk_code: 36/37/38-25
hazard_code: T,Xi
safety_code: 22-24/25-36-26
기존화학 물질: KE-34744
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

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

응용 분야 · 1건

용도(Methoxycarbonylmethylene)triphenylphosphorane is used in olefination reactions. Wittig reagent for the two-carbon homologation of aldehydes to α,β-unsaturated esters. it undergoes the Wittig reaction with aldehydes to give substituted methyl acrylates. used in an efficient synthesis of pyrazoles via reaction with methyl diazoacetate in the presence of triethylamine. It is used in the preparation of (triphenylphosphoranylidene)-ketene. The Wittig reaction we performed in class involved the reaction of 2-nitrobenzaldehyde (1) with methyl (triphenylphosphoranylidene) acetate (2) to produce methyl (2E)-3-(2-nitrophenyl) acrylate (3) with a triphenylphosphine oxide (4) side product, and took place in a silica gel matrix to ensure even product dispersion for chromatography.