CAS 443882-99-3 2-Chloro-1-(3-fluoro-benzyloxy)-4-nitro-benzene (HCID 7059269)

基本情報

CAS: 443882-99-3
標準SMILES: O=[N+]([O-])c1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: SFTHVDYRPHJAND-UHFFFAOYSA-N
分子式: C13H9ClFNO3
平均分子量: 281.66 g/mol
単同位体質量: 281.02549905

名称と識別子

優先名称: 2-Chloro-1-(3-fluoro-benzyloxy)-4-nitro-benzene
IUPAC: 2-chloro-1-[(3-fluorophenyl)methoxy]-4-nitrobenzene
現地名: 3-クロロ-4-(3-フルオロベンジルオキシ)ニトロベンゼン
英語名: 3-Chloro-4-(3-fluorobenzyloxy)nitrobenzene
分子式: C13H9ClFNO3
分子量: 281.67

名称と別名

2-chloro-1-[(3-fluorophenyl)methoxy]-4-nitrobenzene2-Chloro-1-(3-fluoro-benzyloxy)-4-nitro-benzene2-Chloro-1-((3-fluorophenyl)methoxy)-4-nitrobenzeneRefChem:468368610-179-2443882-99-32-Chloro-1-((3-fluorobenzyl)oxy)-4-nitrobenzene2-CHLORO-1-(3-FLUOROBENZYLOXY)-4-NITROBENZENE3-Chloro-4-(3-fluorobenzyloxy)nitrobenzeneMFCD06809827Lapatinib Impurity 132-chloro-1-[(3-fluorobenzyl)oxy]-4-nitrobenzene

名称をさらに表示

3-クロロ-4-(3-フルオロベンジルオキシ)ニトロベンゼン2-クロロ-1-(3-フルオロベンジルオキシ)-4-ニトロベンゼンoro-1-(3-fLoxy)-4-nitrobenzene2-Chloro-1-((3-fluorobenzyl)Lapatinib genotoxic impurity 22-Chloro-1-(3-fluoro-benzyloxy)-4-nitro-4-(3-Fluorobenzyloxy)-3-chloronitrobenzene2-Chloro-4-nitrophenyl 3-fluorobenzyl ether1-(3-fluorobenzyloxy)-2-chloro-4-nitrobenzene3-Chloro-1-(3-fluorobenzyloxy)-4-nitrobenzene

Benzene, 2-chloro-1-[(3-fluorophenyl)methoxy]-4-nitro-DTXSID304276052-chloro-1-[(3-fluorophenyl)methoxy]-4-nitro-benzeneC28752-Chloro-1-(3-fluorobenzyloxy)-4-nitrobenzenFT-0651811MAF7MHF92BA826562

物性

構造計算による物性

XLogP: 3.9
極性表面積: 55.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 19
形式電荷: 0
複雑度: 313

物理化学的性質

融点: 99 to · 99.0 to 103.0 °C
沸点: 400.5 · 400.5±35.0 °C(Predicted)
比重(密度): 1.393 · 1.393±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
色: White to Light yellow
InChIKey: SFTHVDYRPHJAND-UHFFFAOYSA-N

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, 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 CategoriesSkin Sens. 1 (100%)

安全データ

hs_code: 2909.30.6000

化学と産業

応用分野 · 1 件

使用2-Chloro-1-(3-fluorobenzyloxy)-4-nitrobenzene is a reagent used in the synthesis of novel indole-2-carboxamide derivative as anti-inflammatory agents used in the treatment of sepsis. Also an intermediate of Niraparib (N481400), a novel oral poly(ADP-ribose)polymerase (PARP) inhibitor efficacious in BRCA-1 and -2 mutant tumors.