3-Nitrochalcone

HCID 94862

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 614-48-2
標準SMILES: O=C(C=Cc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: SMFBODMWKWBFOK-UHFFFAOYSA-N
分子式: C15H11NO3
平均分子量: 253.25 g/mol
単同位体質量: 253.07389321

名称と識別子

優先名称: 3-Nitrochalcone
IUPAC: 3-(3-nitrophenyl)-1-phenylprop-2-en-1-one

名称と別名

DTXSID50870694RefChem:504492DTXCID30818392210-384-33-Nitrochalcone614-48-23-nitrobenzalacetophenone3-NitrobenzylideneacetophenoneCBDivE_001972SCHEMBL3359803CHEMBL1899914SMFBODMWKWBFOK-UHFFFAOYSA-N

名称をさらに表示

2-(3-Nitrobenzylidene)acetophenoneAKOS016037986NCGC00161439-02DB-0538943-(3-nitrophenyl)-1-phenyl-2-propen1-oneN09363-(3-nitrophenyl)-1-phenyl-2-propen-1-one3-(3-nitrophenyl)-1-phenyl-prop-2-en-1-one

データベース識別子

CAS: 614-48-2
PubChem CID: 94862
DTXSID: DTXSID50870694
ChEMBL: CHEMBL1899914
EC Number: 210-384-3

物性

構造計算による物性

XLogP: 2.9
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: 3
重原子数: 19
形式電荷: 0
複雑度: 353

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.