[3-(トリフルオロメチル)フェニルアミノメチレン]マロン酸ジエチル

Diethyl ((alpha,alpha,alpha-trifluoro-m-toluidino)methylene)malonate

HCID 96560CAS 370-35-4

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)C(=CNc1cccc(C(F)(F)F)c1)C(=O)OCC
InChIKey: RFRRNORICIZXCP-UHFFFAOYSA-N
分子式: C15H16F3NO4
平均分子量: 331.29 g/mol
単同位体質量: 331.10314265

名称と識別子

優先名称: Diethyl ((alpha,alpha,alpha-trifluoro-m-toluidino)methylene)malonate
IUPAC: diethyl 2-[[3-(trifluoromethyl)anilino]methylidene]propanedioate
現地名: [3-(トリフルオロメチル)フェニルアミノメチレン]マロン酸ジエチル
英語名: diethyl [(alpha,alpha,alpha-trifluoro-m-toluidino)methylene]malonate
分子式: C15H16F3NO4
分子量: 331.29

名称と別名

370-35-4Diethyl ((alpha,alpha,alpha-trifluoro-m-toluidino)methylene)malonateEINECS 206-726-6DTXSID00190490NSC 79889Diethyl [(alpha,alpha,alpha-trifluoro-m-toluidino)methylene]malonateRefChem:586981DTXCID10112981206-726-6diethyl 2-[[3-(trifluoromethyl)anilino]methylidene]propanedioate1,3-Diethyl 2-[[[3-(trifluoromethyl)phenyl]amino]methylene]propanedioatediethyl 2-{[3-(trifluoromethyl)anilino]methylene)malonate

名称をさらに表示

[3-(トリフルオロメチル)フェニルアミノメチレン]マロン酸ジエチル1,3-ジエチル 2-({[3-(トリフルオロメチル)フェニル]アミノ}メチリデン)プロパンジオアート2-[[3-(trifluoromethyl)anilino]methylene]malonic acid diethyl ester[3-(Trifluoromethyl)phenylaminomethylene]malonic acid diethyl esterdiethyl 2-[[[3-(trifluoromethyl)phenyl]amino]methylidene]propanedioatePropanedioic acid, 2-[[[3-(trifluoromethyl)phenyl]amino]methylene]-, 1,3-diethyl ester

diethyl 2-{[3-(trifluoromethyl)anilino]methylene}malonateNSC79889SCHEMBL4742564NSC-79889AKOS024332376NS00030145Diethyl {[3-(trifluoromethyl)anilino]methylidene}propanedioateDiethyl 2-(((3-(trifluoromethyl)phenyl)amino)methylene)malonate

データベース識別子

CAS: 370-35-4
PubChem CID: 96560
DTXSID: DTXSID00190490
EC Number: 206-726-6
Nikkaji: J213.560D

物性

構造計算による物性

XLogP: 4.1
極性表面積: 64.6 Å²
水素結合供与体数: 1
水素結合受容体数: 8
回転可能結合数: 8
重原子数: 23
形式電荷: 0
複雑度: 428

物理化学的性質

融点: 45 · 45-46 °C
沸点: 340.4 · 340.4±42.0 °C(Predicted)
比重(密度): 1.282 · 1.282±0.06 g/cm3(Predicted)
酸解離定数(Pka): -1.73 · -1.73±0.70(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.