1-(4-クロロフェノキシ)-2-ニトロベンゼン

1-(4-Chlorophenoxy)-2-nitrobenzene

HCID 3016050

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基本情報

CAS: 39145-47-6
標準SMILES: O=[N+]([O-])c1ccccc1Oc1ccc(Cl)cc1
InChIKey: KVYVAGCVKWBOBS-UHFFFAOYSA-N
分子式: C12H8ClNO3
平均分子量: 249.65 g/mol
単同位体質量: 249.0192708

名称と識別子

優先名称: 1-(4-Chlorophenoxy)-2-nitrobenzene
IUPAC: 1-(4-chlorophenoxy)-2-nitrobenzene
現地名: 1-(4-クロロフェノキシ)-2-ニトロベンゼン
英語名: 1-[(4-Chlorophenyl)oxy]-2-nitrobenzene
分子式: C12H8ClNO3
分子量: 249.65

名称と別名

39145-47-61-(4-Chlorophenoxy)-2-nitrobenzeneEINECS 254-316-0RefChem:425196254-316-02-Nitro-4'-chlorodiphenyl ether1-[(4-chlorophenyl)oxy]-2-nitrobenzeneBenzene, 1-(4-chlorophenoxy)-2-nitro-2-(4-Chlorophenoxy)-1-nitrobenzenep-chlorophenyl-o-nitrophenyl ether2-Nitro-4'-chloro-diphenyl ether2-Nitrophenyl 4-chlorophenyl ether

名称をさらに表示

2-(4-クロロフェノキシ)-1-ニトロベンゼン1-(4-クロロフェノキシ)-2-ニトロベンゼン(4-クロロフェニル)(2-ニトロフェニル)エーテル1-ニトロ-2-(4-クロロフェノキシ)ベンゼン2-ニトロフェニル4-クロロフェニルエーテル4-クロロ-2′-ニトロジフェニルエーテル2-Nitro-4`chloro–diphenylethe4'-Chloro-2-nitrodiphenyl etherp-chlorophenyl-o-nitrophenylether

1-Nitro-2-(4-chlorophenoxy)benzeneSCHEMBL6418312-Nitro-4`chloro-diphenyletheSCHEMBL8123557SCHEMBL8123617SCHEMBL81236192-Nitro-4'-chlorodiphenyletherCHEMBL2270122

データベース識別子

CAS: 39145-47-6
PubChem CID: 3016050
DTXSID: DTXSID8021694
ChEMBL: CHEMBL2270122
EC Number: 254-316-0
Nikkaji: J261.320D

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: 3
回転可能結合数: 2
重原子数: 17
形式電荷: 0
複雑度: 261

物理化学的性質

貯蔵温度: 2 · Storage temp. 2-8°C
InChI: InChI=1S/C12H8ClNO3/c13-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14(15)16/h1-8H
InChIKey: KVYVAGCVKWBOBS-UHFFFAOYSA-N
SMILES: C1(OC2=CC=C(Cl)C=C2)=CC=CC=C1[N+]([O-])=O

化学的性質

化学的特性yellow powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 67 reports by companies from 3 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 (100%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)

安全データ

ridadr: UN3077
hazard_class: 9

化学と産業

応用分野 · 1 件

使用1-(4-Chlorophenoxy)-2-nitrobenzene is used as a reagent in the synthesis of novel benzamide derivatives containing a diphenyl ether moiety which display good antifungal and insecticidal properties. 1-(4-chlorophenoxy)-2-nitrobenzene also displays fungicidal activity against certain phytopathogenic fungi.