(トリフェニルホスホラニリデン)アセトニトリル

(Triphenylphosphoranylidene)acetonitrile

HCID 85524CAS 16640-68-9

部分構造検索類似構造を探す

基本情報

標準SMILES: N#CC=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: APISVOVOJVZIBA-UHFFFAOYSA-N
分子式: C20H16NP
平均分子量: 301.3 g/mol
単同位体質量: 301.10203614

名称と識別子

優先名称: (Triphenylphosphoranylidene)acetonitrile
IUPAC: 2-(triphenyl-λ5-phosphanylidene)acetonitrile
現地名: (トリフェニルホスホラニリデン)アセトニトリル
英語名: (Triphenylphosphoranylidene)acetonitrile
分子式: C20H16NP
分子量: 301.32

名称と別名

(Triphenylphosphoranylidene)acetonitrileEINECS 240-689-7DTXSID60168099NSC 135204RefChem:408578DTXCID0090590240-689-716640-68-92-(Triphenylphosphoranylidene)acetonitrile(Cyanomethylene)triphenylphosphoraneC20H16NP2-(triphenyl-lambda5-phosphanylidene)acetonitrile

名称をさらに表示

(トリフェニルホスホラニリデン)アセトニトリルトリフェニル(シアノメチレン)ホスホラン2-(トリフェニルホスホラニリデン)アセトニトリルトリフェニルホスホラニリデンアセトニトリル(シアノメチレン)トリフェニルホスホラントリフェニルホスフィニデンアセトニトリル2-(triphenyl-l5-phosphanylidene)acetonitrile(Triphenylphosphine)carbonitrile(triphenylphosphine) acetonitrileTriphenyl(cyanomethylene)phosphoraneTriphenylphosphoranylidenacetonitrile

Acetonitrile, 2-(triphenylphosphoranylidene)-Acetonitrile, (triphenylphosphoranylidene)-MFCD00567633(Cyanomethyl)triphenylphosphonium-Cyanomethylene triphenylphosphorane(Triphenylphosphoranyl)acetonitrileCyanomethyltriphenylphosphonium ylideNSC-135204

データベース識別子

CAS: 16640-68-9
PubChem CID: 85524
DTXSID: DTXSID60168099
UNII: AP7LR5WB3X
EC Number: 240-689-7
Nikkaji: J1.700.350J、J82.530A

物性

構造計算による物性

XLogP: 3.8
極性表面積: 23.8 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 3
重原子数: 22
形式電荷: 0
複雑度: 387

物理化学的性質

融点: 189 · 189-195 °C (lit.)
沸点: 465.3 · 465.3±28.0 °C(Predicted)
比重(密度): 1.16 · 1.16±0.1 g/cm3(Predicted)
闪点: 110 °C · >110°C
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
色: White to Orange to Green
InChI: InChI=1S/C20H16NP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,17H
InChIKey: APISVOVOJVZIBA-UHFFFAOYSA-N
SMILES: C(#N)C=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

化学的性質

化学的特性off-white to light yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG III
hs_code: 29319090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用(Triphenylphosphoranylidene)acetonitrile is a reactant in the synthesis of largazole analogues which displays potent cell growth inhibition and cytotoxicity. As well, is used in the synthesis of monoterpene derivatives against leukemia.