4-ニトロインダン-1-オン

4-Nitroindan-1-one

HCID 90563CAS 24623-25-4

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1CCc2c1cccc2[N+](=O)[O-]
InChIKey: QIIWEVWPOBNGLP-UHFFFAOYSA-N
分子式: C9H7NO3
平均分子量: 177.16 g/mol
単同位体質量: 177.04259308

名称と識別子

優先名称: 4-Nitroindan-1-one
IUPAC: 4-nitro-2,3-dihydroinden-1-one
現地名: 4-ニトロインダン-1-オン
英語名: 4-Nitroindanone
分子式: C9H7NO3
分子量: 177.16

名称と別名

4-Nitroindan-1-oneEINECS 246-367-2DTXSID90179370NSC 225091RefChem:525958DTXCID20101861246-367-224623-25-44-Nitroindanone4-NITRO-1-INDANONE4-nitro-2,3-dihydro-1H-inden-1-one4-nitro-2,3-dihydroinden-1-one

名称をさらに表示

4-ニトロインダン-1-オン4-ニトロ-1-インダノン4-ニトロ-2,3-ジヒドロ-1H-インデン-1-オン2,3-Dihydro-4-nitro-1H-inden-1-one2-(2,5-dimethylphenoxy)-1-cyclohexanone

4-Nitro-indan-1-one2,3-Dihydro-4-nitroinden-1-one1H-Inden-1-one, 2,3-dihydro-4-nitro-MFCD06656901887RZ2KVC6NSC-225091NSC2250914-nitroindane-1-one

データベース識別子

CAS: 24623-25-4
PubChem CID: 90563
DTXSID: DTXSID90179370
ChEMBL: CHEMBL146241
UNII: 887RZ2KVC6
EC Number: 246-367-2
Nikkaji: J20.948A

物性

構造計算による物性

XLogP: 1.5
極性表面積: 62.9 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: 13
形式電荷: 0
複雑度: 246

物理化学的性質

融点: 104 · 104-105 °C
沸点: 332.9 · 332.9±31.0 °C(Predicted)
比重(密度): 1.396 · 1.396±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
InChI: InChI=1S/C9H7NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-3H,4-5H2
InChIKey: QIIWEVWPOBNGLP-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C([N+]([O-])=O)=CC=C2)CC1

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, 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: 2914790090
hazard_class: IRRITANT

化学と産業

応用分野 · 2 件

説明4-Nitroindanone (4-Nitro-1-indanone) is an important chemical reagent used as a raw material in organic synthesis for the preparation of other cyclic compounds. In biology, it can inhibit the cysteine protease thioredoxin reductase and also interacts with cardiac potassium channels and is cytotoxic to human erythrocytes. In a rat model of atrial fibrillation, 4-nitro-1-indanone was found to have antiarrhythmic properties.

使用4-Nitroindanone is a versatile building block, capable of undergoing microwave-assisted oxidation to form ninhydrins. 4-Nitroindanone also has pharmaceutical relevance, as its thiosemicarbazone derivative has anti-Trypanosoma cruzi properties.