1-フルオロ-2-ニトロ-4-クロロベンゼン

4-Chloro-1-fluoro-2-nitrobenzene

HCID 67660CAS 345-18-6

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1cc(Cl)ccc1F
InChIKey: DIAWBHLTWNWYGR-UHFFFAOYSA-N
分子式: C6H3ClFNO2
平均分子量: 175.54 g/mol
単同位体質量: 174.9836342

名称と識別子

優先名称: 4-Chloro-1-fluoro-2-nitrobenzene
IUPAC: 4-chloro-1-fluoro-2-nitrobenzene
現地名: 1-フルオロ-2-ニトロ-4-クロロベンゼン
英語名: 5-Chloro-2-fluoronitrobenzene
分子式: C6H3ClFNO2
分子量: 175.54

名称と別名

5-chloro-2-fluoronitrobenzene4-Chloro-1-fluoro-2-nitrobenzene2-fluoro-5-chloronitrobenzeneBenzene, 4-chloro-1-fluoro-2-nitro-1-CHLORO-4-FLUORO-3-NITROBENZENEMAM88XP8XPEINECS 206-457-4DTXSID201880561-FLUORO-4-CHLORO-2-NITROBENZENE3-CHLORO-6-FLUORO-1-NITROBENZENE2-FLUORO-5-CHLORO-1-NITROBENZENERefChem:98296

名称をさらに表示

4-クロロ-1-フルオロ-2-ニトロベンゼン1-ニトロ-2-フルオロ-5-クロロベンゼン1-フルオロ-2-ニトロ-4-クロロベンゼン1‐フルオロ‐2‐ニトロ‐4‐クロロベンゼン5-クロロ-2-フルオロニトロベンゼン5‐クロロ‐2‐フルオロニトロベンゼン5-Chloro-2-fluoronit5-chloro-2-fluoronitrobenzenen4-CHLORO-2-NITRO FLUORO BENZENE1-Nitro-2-fluoro-5-chlorobenzene1-Fluoro-2-nitro-4-chlorobenzene5-Chloro-2-fluoronitrobenzene 97%

DTXCID50110547345-18-64-chloro-1-fluoro-2-nitro-benzeneMFCD00069418SCHEMBL3063755-chloro-2-fluoro nitrobenzeneSCHEMBL17145919CS-W019164

データベース識別子

CAS: 345-18-6
PubChem CID: 67660
DTXSID: DTXSID20188056
UNII: MAM88XP8XP
EC Number: 206-457-4
Nikkaji: J193.795B

物性

構造計算による物性

XLogP: 2.4
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: 161

物理化学的性質

融点: 8.3 °C · 8.3 °C
沸点: 236 °C · 236 °C
比重(密度): 1.49 g/ml · 1.49g/ml
屈折率: 1.549 · 1.5490-1.5530
闪点: 97 °C · 97 °C
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
色: Light yellow to Yellow to Orange
比重: 1.48 · 1.48
CAS データベース: 345 · 345-18-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (33.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P330, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)；Skin Corr. 1B (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2 (66.7%)

安全データ

wgk: 3
ridadr: UN 3261 8 / PGII
hs_code: 2904990090
risk_code: 20/21/22-36/37/38-34
消防法: 危-4-3-III
hazard_code: Xi,C
hazard_note: Irritant
safety_code: 36/37/39-45

化学と産業

応用分野 · 1 件

使用5-Chloro-2-fluoronitrobenzene is an organic synthetic reagent or pharmaceutical intermediate component. It can be used in the synthesis of aniline intermediates of ureidoolefins, and the amino and hydroxyl groups at the 4-position of these aniline intermediates are useful in the further preparation of macrocyclic urea kinase inhibitors.