CAS 952664-69-6 2-Bromo-5-fluoro-4-nitroaniline (HCID 57488513)

基本情報

CAS: 952664-69-6
標準SMILES: Nc1cc(F)c([N+](=O)[O-])cc1Br
InChIKey: PKDUOURYTVRBLI-UHFFFAOYSA-N
分子式: C6H4BrFN2O2
平均分子量: 235.01 g/mol
単同位体質量: 233.94401769

名称と識別子

優先名称: 2-Bromo-5-fluoro-4-nitroaniline
IUPAC: 2-bromo-5-fluoro-4-nitroaniline
現地名: 2-ブロモ-5-フルオロ-4-ニトロアニリン
英語名: 2-Bromo-5-fluoro-4-nitroaniline
分子式: C6H4BrFN2O2
分子量: 235.01

名称と別名

2-Bromo-5-fluoro-4-nitroaniline952664-69-6DTXSID60726890RefChem:466828DTXCID40677634963-732-8MFCD22381005Benzenamine, 2-bromo-5-fluoro-4-nitro-SCHEMBL351739CNB66469CS-M2007AKOS016013345

名称をさらに表示

2-ブロモ-5-フルオロ-4-ニトロアニリン2-Bromo-5-fluoro-4-nitro-phenylamine2-broMo-5-fluoro-4-nitrobenzenaMineBenzenaMine, 2-broMo-5-fluoro-4-nitro-2

SS-4708SY109203AMY5702BenzenaMine,2-broMo-5-fluoro-4-nitro-A8591082-bromo-5-fluoro-4-nitro-anilineDB-338210F323333

データベース識別子

CAS: 952664-69-6
PubChem CID: 57488513
DTXSID: DTXSID60726890
EC Number: 963-732-8

物性

構造計算による物性

XLogP: 1.9
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: 12
形式電荷: 0
複雑度: 187

物理化学的性質

沸点: 364.5 · 364.5±37.0 °C(Predicted)
比重(密度): 1.896 · 1.896±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): -2.19 · -2.19±0.14(Predicted)
InChI: InChI=1S/C6H4BrFN2O2/c7-3-1-6(10(11)12)4(8)2-5(3)9/h1-2H,9H2
InChIKey: PKDUOURYTVRBLI-UHFFFAOYSA-N
SMILES: C1(N)=CC(F)=C([N+]([O-])=O)C=C1Br

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

P260, P261, P264, P264+P265, P270, P271, P273, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

hs_code: 2921410090

化学と産業

応用分野 · 1 件

使用2-Bromo-5-fluoro-4-nitroaniline is a polysubstituted aniline compound containing substituents such as bromine, nitro and fluorine atoms in the 2, 4 and 5 positions of the benzene ring, respectively. This product can be used as an intermediate for Tezacaftor, a cystic fibrosis (CF) combination used to treat patients 6 years of age and older.