2,4,6-トリフルオロアニリン

2,4,6-Trifluoroaniline

HCID 67765CAS 363-81-5

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1c(F)cc(F)cc1F
InChIKey: BJSVKBGQDHUBHZ-UHFFFAOYSA-N
分子式: C6H4F3N
平均分子量: 147.1 g/mol
単同位体質量: 147.02958379

名称と識別子

優先名称: 2,4,6-Trifluoroaniline
IUPAC: 2,4,6-trifluoroaniline
現地名: 2,4,6-トリフルオロアニリン
英語名: 2,4,6-Trifluoroaniline
分子式: C6H4F3N
分子量: 147.1

名称と別名

2,4,6-Trifluoroaniline363-81-52,4,6-TrifluorobenzenamineEINECS 206-660-8DTXSID80189842RefChem:442913DTXCID40112333206-660-82-Amino-1,3,5-trifluorobenzeneMFCD00007650Benzenamine, 2,4,6-trifluoro-2,4,6-trifluorophenylamine

名称をさらに表示

2,4,6-トリフルオロアニリン2,4,6-トリフルオロアニリン, 98%2,4,6-Trifluoroanili2,4,6-Trifluoroanilin2,4,6-trifluoroaniune2,4,6-Trifluoroaniline,98%2,4,6-TRIFLUOROANILINE, 97+%2,4,6-Trifluoroaniline ISO 9001：2015 REACH

2,4,6 trifluoroaniline2,4,6-tri-fluoroaniline2,4,6-trifluoro-aniline2, 4, 6-trifluoroaniline2,4,6-Trifluoro-phenylamineSCHEMBL113484SCHEMBL3016659SCHEMBL27812590

データベース識別子

CAS: 363-81-5
PubChem CID: 67765
DTXSID: DTXSID80189842
EC Number: 206-660-8
Nikkaji: J41H

物性

構造計算による物性

XLogP: 1.5
極性表面積: 26 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 108

実験および物理化学的性質

LogP1.81

物理化学的性質

融点: 33 · 33-37 °C (lit.)
沸点: 57 °C/22 · 57 °C/22 mmHg (lit.)
比重(密度): 1.351 · 1.3510 (estimate)
闪点: 136 °F · 136 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 1.87 · 1.87±0.10(Predicted)
外見: powder to lump to clear liquid
色: White or Colorless to Light yellow
水溶解度: 水に不溶。
BRN: 2831022 · 2831022
InChI: InChI=1S/C6H4F3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
InChIKey: BJSVKBGQDHUBHZ-UHFFFAOYSA-N
SMILES: C1(N)=C(F)C=C(F)C=C1F
CAS データベース: 363 · 363-81-5(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,4,6-Trifluoroaniline(363-81-5)

化学的性質

化学的特性COLORLESS TO LIGHT GREY CRYSTALS

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H228 (98%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 9 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 CategoriesFlam. Sol. 2 (98%)

安全データ

wgk: 3
ridadr: UN 1325 4.1/PG 3
hs_code: 29214200
risk_code: 36/37-41-38-21/22-11-37/38
消防法: 危-4-2-III
hazard_code: Xi,Xn,F
hazard_note: Irritant
safety_code: 26-39-36/37/39-16
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Flam. Sol. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 4.1B - Flammable solid hazardous materials

化学と産業

応用分野

使用2,4,6-Trifluoroaniline was used in the synthesis of 3-nitro-2,4,6 -trifluoroacetanilide; eries of N-phenyl-N-(1- phenyl cyclopentyl)-methyl ureas and 4-substituted 2,6-difluoro N-aryl pyridinones.