4-Nitro-3-(trifluoromethyl)aniline (HCID 94955)

概要

major metabolite of flutamide

名称と識別子

優先名称: 4-Nitro-3-(trifluoromethyl)aniline
IUPAC: 4-nitro-3-(trifluoromethyl)aniline
現地名: 5-アミノ-2-ニトロベンゾトリフルオリド
英語名: 4-Nitro-3-trifluoromethyl aniline
分子式: C7H5F3N2O2
分子量: 206.12

名称と別名

4-Nitro-3-(trifluoromethyl)aniline393-11-34-Nitro-3-trifluoromethylaniline3-Trifluoromethyl-4-nitroanilideDTXSID7057731NSC-1032315YY91105IDTXCID8031520RefChem:5258703-TFM-4-NA206-884-65-Amino-2-nitrobenzotrifluoride

名称をさらに表示

5-アミノ-2-ニトロベンゾトリフルオリド3-(トリフルオロメチル)-4-ニトロアニリン4-ニトロ-3-(トリフルオロメチル)ベンゼンアミン3-トリフルオロメチル-4-ニトロベンゼンアミン4-ニトロ-3-トリフルオロメチルアニリン4-ニトロ-3-(トリフルオロメチル)アニリンFlutaMide Related CoMpound AFLU-14-Nitro-α,α,αTIMTEC-BB SBB006652Flutamide Impurity ANilutamide Impurity 3Nilutamide impurity B CRSLinagliptin Impurity CD10103

4-Nitro-3-trifluoromethyl aniline3-trifluoromethyl-4-nitroanilineBenzenamine, 4-nitro-3-(trifluoromethyl)-3-amino-6-nitrobenzotrifluoride4-NITRO-3-(TRIFLUOROMETHYL)BENZENAMINEMFCD000147174-Nitro-3-(trifluoromethyl)aniline (FLU-1)4-nitro-3-trifluoromethylanilin

データベース識別子

CAS: 393-11-3
PubChem CID: 94955
DTXSID: DTXSID7057731
ChEMBL: CHEMBL3186805
UNII: 15YY91105I
EC Number: 206-884-6
Nikkaji: J213.625B

物性

構造計算による物性

XLogP: 2.5
極性表面積: 71.8 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 226

実験および物理化学的性質

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

物理化学的性質

融点: 125 · 125-129 °C (lit.)
沸点: 326.4 · 326.4±42.0 °C(Predicted)
比重(密度): 1.4711 · 1.4711 (estimate)
貯蔵温度: 2 · 2-8°C
溶解性: DMSO（微量）、メタノール（微量）
外見: Solid
酸解離定数(Pka): -0.22 · -0.22±0.10(Predicted)
色: 黄色から橙黄色
BRN: 2650702 · 2650702
InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2
InChIKey: UTKUVRNVYFTEHF-UHFFFAOYSA-N
SMILES: C1(N)=CC=C([N+]([O-])=O)C(C(F)(F)F)=C1
CAS データベース: 393 · 393-11-3(CAS DataBase Reference)
NISTの化学物質情報: 5 · 5-Amino-2-nitrobenzotrifluoride(393-11-3)

化学的性質

化学的特性Orange to Brown to Dark red powder to crystal.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 1.2% (1 of 81) of reports.

Danger

H301 (38.3%): Toxic 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, 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 81 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 25-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21854

Benzenamine, 4-nitro-3-(trifluoromethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 3 (38.3%)

安全データ

wgk: 2
hs_code: 29214200
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36-36/37
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

薬理情報

Metabolism/Metabolites4-nitro-3-(trifluoromethyl)aniline has known human metabolites that include 2-amino-5-nitro-4-(trifluoromethyl)phenol and N-[4-nitro-3-(trifluoromethyl)phenyl]-acetamide.

応用分野 · 3 件

用途有機合成原料。

説明4-Nitro-3-trifluoromethyl aniline is an organic intermediate, which can be used to prepare 4-bromo-2-nitrotrifluorotoluene, an intermediate of medicine and optical waveguide materials, and flutamide, a non steroidal anti androgen drug.

使用A metabolite of Flutamide (FLU-1 or M2).