Cyanomethylenetributylphosphorane

HCID 4622928CAS 157141-27-0

기본 정보

표준 SMILES: CCCCP(=CC#N)(CCCC)CCCC
InChIKey: OZMLUMPWPFZWTP-UHFFFAOYSA-N
분자식: C14H28NP
평균 분자량: 241.35 g/mol
단동위원소 질량: 241.19593653

이름 및 식별자

우선 이름: Cyanomethylenetributylphosphorane
IUPAC: 2-(tributyl-λ5-phosphanylidene)acetonitrile
영어명: Cyanomethylenetributylphosphorane
분자식: C14H28NP
분자량: 241.35

이름 및 동의어

157141-27-0CyanomethylenetributylphosphoraneDTXSID90404992RefChem:334883DTXCID60355846679-660-22-(Tributylphosphoranylidene)acetonitrile(Tributylphosphoranylidene)acetonitrileMFCD013211512-(tributyl-lambda5-phosphanylidene)acetonitrile2-tributylphosphoranylideneacetonitrileAcetonitrile, (tributylphosphoranylidene)-

이름 더 보기

CMBPTsunoda Reagent2-(tributyl-l5-phosphanylidene)acetonitrileCyanomethyltributylphosphoraneCynoMethylenetributyl phosphorane

Acetonitrile, 2-(tributylphosphoranylidene)-cyanomethylenetribuylphosphorane(cyanomethylene)tributylphosphoranecyanomethylene tributyl phosphoranecyanomethylenetri-n-butylphosphoraneSY025792CS-0046100A50071

데이터베이스 식별자

CAS: 157141-27-0
PubChem CID: 4622928
DTXSID: DTXSID90404992
EC Number: 679-660-2
Nikkaji: J1.882.895B、J726.653G

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 9
무거운 원자 수: 16
형식 전하: 0
복잡도: 231

물리화학적 성질

끓는 점: 339.1 · 339.1±25.0 °C(Predicted)
밀도: 0.921 g/mL · 0.921 g/mL at 25 °C
굴절률: 20 · n20/D1.500(lit.)
인화점: 7 °C · 7 °C
저장 조건: 2 · 2-8°C
물리적 상태: 투명한 액체
색상: Yellow to Amber to Dark purple
InChI: InChI=1S/C14H28NP/c1-4-7-11-16(14-10-15,12-8-5-2)13-9-6-3/h14H,4-9,11-13H2,1-3H3
InChIKey: OZMLUMPWPFZWTP-UHFFFAOYSA-N
SMILES: C(#N)C=P(CCCC)(CCCC)CCCC

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301+H311 (20%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]

P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (40%)

안전 데이터

wgk: 3
ridadr: 3275
HS 번호: 2931499090
risk_code: 10-23/24/25-67-65-48/20-38-11-63
hazard_code: F,Xn
safety_code: 16-26-36/37/39-62-36/37
위험 등급: 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도(Tributylphosphoranylidene)acetonitrile can be utilized as a reagent in the: Stereoselective synthesis of skytanthine and other O- and N-containing heterocycles by Mitsunobu intramolecular cycloalkylation.Wittig olefination of esters, lactones, N-Boc lactam, and cyclic imide to corresponding Wittig products.

일반 설명(Tributylphosphoranylidene)acetonitrile is a stabilized trialkylphosphorane that can act as a substitute to the diethyl azodicarboxylate and triphenylphosphine (DEAD-TPP) system for Mitsunobu reaction between nucleophiles (HA) and alcohols (ROH) to form RA. It is highly useful when the pKa of the nucleophiles are higher than 11.