2,6-ジニトロ-4-(トリフルオロメチル)アニリン

2,6-Dinitro-4-(trifluoromethyl)aniline

HCID 9936CAS 445-66-9

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: VACNDKUQVLNNLD-UHFFFAOYSA-N
分子式: C7H4F3N3O4
平均分子量: 251.12 g/mol
単同位体質量: 251.01539027

名称と識別子

優先名称: 2,6-Dinitro-4-(trifluoromethyl)aniline
IUPAC: 2,6-dinitro-4-(trifluoromethyl)aniline
現地名: 2,6-ジニトロ-4-(トリフルオロメチル)アニリン
英語名: 4-Amino-3,5-dinitrobenzotrifluoride
分子式: C7H4F3N3O4
分子量: 251.12

名称と別名

2,6-Dinitro-4-(trifluoromethyl)aniline4-Amino-3,5-dinitrobenzotrifluorideUNII-P9BDZ5UC732,6-Dinitro-4-(trifluoromethyl)benzenamineP9BDZ5UC732,6-dinitro-4-trifluoromethylanilineBenzenamine, 2,6-dinitro-4-(trifluoromethyl)-DTXSID70196202.alpha.,.alpha.,.alpha.-Trifluoro-2,6-dinitro-p-toluidinea,a,a-Trifluoro-2,6-dinitro-p-toluidinep-Toluidine, .alpha.,.alpha.,.alpha.-trifluoro-2,6-dinitro-p-Toluidine, a,a,a-trifluoro-2,6-dinitro-

名称をさらに表示

2,6-ジニトロ-4-(トリフルオロメチル)アニリン4-アミノ-3,5-ジニトロベンゾトリフルオリド4-AMINO-3,5-DINOTROBENZOTRIFLUORIDEPenicillamine Impurity 4 Hydrochloride2,6-DINITRO-4-TRIFLUOROMETHYLBENZENAMINE2,6-DINITRO-4-TRIFLUOROMETHYLBENZENEAMINEnaphtho[2,3-g][1,3]benzodioxole-6,11-dione2,6-dinitro-4-(trifluoromethyl)phenylamine

RefChem:83346DTXCID40118693alpha,alpha,alpha-Trifluoro-2,6-dinitro-p-toluidinep-Toluidine, alpha,alpha,alpha-trifluoro-2,6-dinitro-626-240-1VACNDKUQVLNNLD-UHFFFAOYSA-N445-66-9MFCD00024260

データベース識別子

CAS: 445-66-9
PubChem CID: 9936
DTXSID: DTXSID70196202
UNII: P9BDZ5UC73
EC Number: 626-240-1
Nikkaji: J672.384E

物性

構造計算による物性

XLogP: 1.7
極性表面積: 118 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: 0
重原子数: 17
形式電荷: 0
複雑度: 300

実験および物理化学的性質

LogP2.29

物理化学的性質

融点: 144 · 144-149 °C (lit.)
InChI: 1S/C7H4F3N3O4/c8-7(9,10)3-1-4(12(14)15)6(11)5(2-3)13(16)17/h1-2H,11H2
InChIKey: VACNDKUQVLNNLD-UHFFFAOYSA-N
SMILES: Nc1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
CAS データベース: 445 · 445-66-9(CAS DataBase Reference)

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.