3,4,5-トリフルオロニトロベンゼン

1,2,3-Trifluoro-5-nitrobenzene

HCID 2782793

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 66684-58-0
標準SMILES: O=[N+]([O-])c1cc(F)c(F)c(F)c1
InChIKey: PTTUMBGORBMNBN-UHFFFAOYSA-N
分子式: C6H2F3NO2
平均分子量: 177.08 g/mol
単同位体質量: 177.00376296

名称と識別子

優先名称: 1,2,3-Trifluoro-5-nitrobenzene
IUPAC: 1,2,3-trifluoro-5-nitrobenzene
現地名: 3,4,5-トリフルオロニトロベンゼン
英語名: 3,4,5-Trifluoronitrobenzene
分子式: C6H2F3NO2
分子量: 177.08

名称と別名

1,2,3-Trifluoro-5-nitrobenzene3,4,5-Trifluoronitrobenzene66684-58-0EINECS 266-447-0DTXSID40985261RefChem:410858DTXCID901412457266-447-01,2,3-trifluoro-5-nitro-benzeneMFCD004568033,4,5-trifluoro-nitrobenzeneBenzene, 1,2,3-trifluoro-5-nitro-

名称をさらに表示

3,4,5-トリフルオロニトロベンゼン1,2,3-トリフルオロ-5-ニトロベンゼン3,4,5‐トリフルオロニトロベンゼン3,4,5-Trifluoronitro5-TrifluoronitrobenzenePibrentasvir Impurity 175-Nitro-1,2,3-trifluorobenzene1-NITRO-3,4,5-TRIFLUOROBENZENE3,4,5-Trifluoronitrobenzene, 98.5%3,4,5-TRIFLUORO NITROBENZENE 99% MINIMUM

3,4,5-trifluronitrobenzeneSCHEMBL146415SCHEMBL2396663,4,5-trifluoronitro benzeneCS-D14183,4,5-Trifluoronitrobenzene, 97%CX1181SBB063657

データベース識別子

CAS: 66684-58-0
PubChem CID: 2782793
DTXSID: DTXSID40985261
EC Number: 266-447-0
Nikkaji: J310.134G

物性

構造計算による物性

XLogP: 2.2
極性表面積: 45.8 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 172

物理化学的性質

沸点: 208.6 · 208.6±35.0 °C(Predicted)
比重(密度): 1.517 g/mL · 1.517 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.486(lit.)
闪点: 167 °F · 167 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
色: Light yellow to Yellow to Orange
BRN: 2455018 · 2455018
InChI: InChI=1S/C6H2F3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H
InChIKey: PTTUMBGORBMNBN-UHFFFAOYSA-N
SMILES: C1(F)=CC([N+]([O-])=O)=CC(F)=C1F
CAS データベース: 66684 · 66684-58-0(CAS DataBase Reference)

化学的性質

化学的特性Colorless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H300 (84.8%): Fatal if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 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 CategoriesAcute Tox. 2 (84.8%)

安全データ

wgk: 3
ridadr: UN 2810 6.1/PG 3
hs_code: 29049090
risk_code: 25
消防法: 危-4-3-III
hazard_code: T,Xi
hazard_note: Irritant
safety_code: 45
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 2 Oral
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用3,4,5-Trifluoronitrobenzene is a nitrobenzene derivative that has been shown to be stable in the environment. 3,4,5-Trifluoronitrobenzene has been detected in environmental samples and is considered to be a potential pollutant. This compound is not expected to bioaccumulate significantly due to its low water solubility. The liquid crystal properties of 3,4,5-trifluoronitrobenzene are also studied for potential application in display technologies.