3-フルオロ-4-ニトロ-1-ベンゼンアミン

3-Fluoro-4-nitroaniline

HCID 75401CAS 2369-13-3

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1ccc([N+](=O)[O-])c(F)c1
InChIKey: KKQPNAPYVIIXFB-UHFFFAOYSA-N
分子式: C6H5FN2O2
平均分子量: 156.11 g/mol
単同位体質量: 156.03350562

名称と識別子

優先名称: 3-Fluoro-4-nitroaniline
IUPAC: 3-fluoro-4-nitroaniline
現地名: 3-フルオロ-4-ニトロ-1-ベンゼンアミン
英語名: 3-Fluoro-4-nitroaniline
分子式: C6H5FN2O2
分子量: 156.11

名称と別名

3-Fluoro-4-nitroanilineEINECS 219-130-6NSC 402983DTXSID00178354RefChem:501796DTXCID30100845219-130-62369-13-3Benzenamine, 3-fluoro-4-nitro-MFCD034122393-Fluoro-4-nitro-phenylamineAfatinib Impurity 32

名称をさらに表示

3-フルオロ-4-ニトロ-1-ベンゼンアミン3-フルオロ-4-ニトロアニリン3‐フルオロ‐4‐ニトロアニリン3-Fluoro-4-nitrobenzenamineFluoronitroaniline23-Fluoro-4-nitroanilAfatinib Impurity 994-nitro-3-fluoroanilin4-nitro-3-fluoroaniline3-Fluoro-4-nitroaniline>4-Amino-2-fluoronitrobenzene3-fluoro-4-nitroaniline, 98%+

3-fluor-4-nitroanilineSCHEMBL35068795M6U5ADA2CS-D1432AKOS005254503NSC-402983SY014350F0787

データベース識別子

CAS: 2369-13-3
PubChem CID: 75401
DTXSID: DTXSID00178354
UNII: 95M6U5ADA2
EC Number: 219-130-6
Nikkaji: J213.225G

物性

構造計算による物性

XLogP: 0.8
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: 4
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 159

物理化学的性質

融点: 152 · 152-157°C
沸点: 335.2 · 335.2±22.0 °C(Predicted)
比重(密度): 1.448 · 1.448±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): -0.02 · -0.02±0.10(Predicted)
色: Light yellow to Brown
InChI: InChI=1S/C6H5FN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2
InChIKey: KKQPNAPYVIIXFB-UHFFFAOYSA-N
SMILES: C1(N)=CC=C([N+]([O-])=O)C(F)=C1
CAS データベース: 2369 · 2369-13-3(CAS DataBase Reference)

化学的性質

化学的特性Yellow to brown powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

P261, P264, P264+P265, P270, P271, P280, 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 47 reports by companies from 6 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: 29214200
risk_code: 20/21/22-36/37/38-22
hazard_code: Xi,Xn
hazard_note: Harmful
safety_code: 26-36/37/39-36/37-9
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用3-Fluoro-4-nitroaniline is a fluorine-containing aniline compound, which is mainly used as a raw material for organic synthesis or a reagent for chemical reactions. It can be used to synthesise halogenated organic benzenes such as 2,4-Difluoronitrobenzene and 2-Fluoro-4-iodo-1-nitrobenzene.