4-フルオロ-3-ニトロトルエン

4-Fluoro-3-nitrotoluene

HCID 136287CAS 446-11-7

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc(F)c([N+](=O)[O-])c1
InChIKey: OORBDHOQLZRIQR-UHFFFAOYSA-N
分子式: C7H6FNO2
平均分子量: 155.13 g/mol
単同位体質量: 155.03825665

名称と識別子

優先名称: 4-Fluoro-3-nitrotoluene
IUPAC: 1-fluoro-4-methyl-2-nitrobenzene
現地名: 4-フルオロ-3-ニトロトルエン
英語名: 4-Fluoro-3-nitrotoluene
分子式: C7H6FNO2
分子量: 155.13

名称と別名

4-Fluoro-3-nitrotoluene446-11-7NSC 93795DTXSID40196234RefChem:523243DTXCID50118725670-378-51-Fluoro-4-methyl-2-nitrobenzene3-Nitro-4-Fluorotoluene2-fluoro-5-methylnitrobenzeneBenzene, 1-fluoro-4-methyl-2-nitro-1-FLUORO-4-METHYL-2-NITRO-BENZENE

名称をさらに表示

4-フルオロ-3-ニトロトルエン1-フルオロ-4-メチル-2-ニトロベンゼン3-ニトロ-4-フルオロトルエン1-フルオロ-2-ニトロ-4-メチルベンゼン1‐フルオロ‐2‐ニトロ‐4‐メチルベンゼンTIMTEC-BB SBB0086243-nitro-4-fluorotoluol4-Fluoride-3-Nitrotoluene4-Fluoro-3-nitrotoluene>4-Fluoro-3-nitrotoluene99%4-Fluoro-3-nitrotoluene 99%

MFCD000070604-Fluro-3-nitrotolueneOORBDHOQLZRIQR-UHFFFAOYSA-1-fluoro-2-nitro-4-methyl-benzene1-Fluoro-4-methyl-2-nitrobenzene #AB00831F0562NSC93795

データベース識別子

CAS: 446-11-7
PubChem CID: 136287
DTXSID: DTXSID40196234
EC Number: 670-378-5
Nikkaji: J236.134E

物性

構造計算による物性

XLogP: 2.3
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: 3
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 157

物理化学的性質

融点: 28 °C · 28 °C
沸点: 241 °C · 241 °C
比重(密度): 1.262 · 1.262
屈折率: 1.524 · 1.524
闪点: 22 °C · 22 °C
貯蔵温度: Sealed in dry,Room Temperature
外見: 液体
比重: 1.262 · 1.262
色: 赤茶色
InChI: InChI=1S/C7H6FNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChIKey: OORBDHOQLZRIQR-UHFFFAOYSA-N
SMILES: C1(F)=CC=C(C)C=C1[N+]([O-])=O
CAS データベース: 446 · 446-11-7(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Fluoro-3-nitrotoluene(446-11-7)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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

P260, P262, P264, P270, P271, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P320, P321, P330, P361+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 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. 4 (100%)

安全データ

hs_code: 2904990090
risk_code: 20/21/22-36/37/38-34
hazard_code: Xi,C
hazard_note: Irritant
safety_code: 26-36-45-36/37/39
hazard_class: 6.1

化学と産業

応用分野 · 3 件

用途有機合成原料。

説明The molecular structure of 4-fluoro-3-nitrotoluene contains four functional groups: benzene ring, fluorine atom, nitro group and methyl group. Among them, the benzene ring is the basic structural unit of aromatic compounds, the fluorine atom has a strong electron-withdrawing property, the nitro group is a strong electron-withdrawing group, and the methyl group is an electron-donating group. 4-fluoro-3-nitrotoluene has a wide range of applications in organic synthesis, mainly as a pharmaceutical and pesticide intermediate. For example, it can be used to synthesize a variety of drugs, such as cardiovascular drugs, anti-inflammatory drugs, antibiotics, etc. In pesticides, 4-fluoro-3-nitrotoluene can prepare herbicides, fungicides, insecticides, etc. In addition, 4-fluoro-3-nitrotoluene can also be used as an intermediate in synthetic dyes, plastics, synthetic fibers, etc. In analytical chemistry, it can be used as a standard solution for titration analysis, calibration of instruments and devices, evaluation methods, working standards, quality assurance/quality control, etc.

使用4-Fluoro-3-nitrotoluene serves as an electrophile in SNAr etherification reactions and acts as a reagent for synthesizing quinoline-based diamines, including quinolin-4-yl)-N3-(4-methyl-2-nitrophenyl)-propane-1,3-diamine and N1-(7-Chloroquinolin-4-yl)-N2-(2-((4-methyl-2-nitrophenyl)amino)ethyl)ethane-1,2-diamine[1][2].