4'-ヒドロキシ-3'-ニトロアセトフェノン

4-Hydroxy-3-Nitroacetophenone

HCID 138723CAS 6322-56-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: MMNKVWGVSHRIJL-UHFFFAOYSA-N
分子式: C8H7NO4
平均分子量: 181.15 g/mol
単同位体質量: 181.0375077

名称と識別子

優先名称: 4-Hydroxy-3-Nitroacetophenone
IUPAC: 1-(4-hydroxy-3-nitrophenyl)ethanone
現地名: 4'-ヒドロキシ-3'-ニトロアセトフェノン
英語名: 4'-Hydroxy-3'-nitroacetophenone
分子式: C8H7NO4
分子量: 181.15

名称と別名

6322-56-14-Hydroxy-3-NitroacetophenoneDTXSID60212586NSC 32113RefChem:99200DTXCID90135077MMNKVWGVSHRIJL-UHFFFAOYSA-N4'-Hydroxy-3'-nitroacetophenone1-(4-hydroxy-3-nitrophenyl)ethanone4-acetyl-2-nitro-phenol1-(4-hydroxy-3-nitrophenyl)ethan-1-one4-Acetyl-2-nitrophenol

名称をさらに表示

4'-ヒドロキシ-3'-ニトロアセトフェノン4′-ヒドロキシ-3′-ニトロアセトフェノン4-Hydroxy-3-nitroacetophenone, 98%Formoterol Impurity 68Acetophenone Impurity 8-Hydroxy-3-nitroacetophenone3-NITRO-4-HYDROXY ACETOPHENONE3'-NITRO-4'-HYDROXYACETOPHENONE

MFCD00017002Ethanone, 1-(4-hydroxy-3-nitrophenyl)-2-nitro-4-acetylphenolAC-48261-(4-hydroxy-3-nitro-phenyl)-ethanone4'-Hydroxy-3'-nitroacetophenone, 98%4'-Hydroxy-3'-nitroacetophenone, >95%SY018588

データベース識別子

CAS: 6322-56-1
PubChem CID: 138723
DTXSID: DTXSID60212586
EC Number: 613-183-2
Nikkaji: J478.596G

物性

構造計算による物性

XLogP: 1.5
極性表面積: 83.1 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: 1
重原子数: 13
形式電荷: 0
複雑度: 223

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 132 · 132-135 °C(lit.)
沸点: 314.24 °C · 314.24°C (rough estimate)
比重(密度): 1.4283 · 1.4283 (rough estimate)
屈折率: 1.5468 · 1.5468 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Chloroform, Dichloromethane, DMSO, Ethyl Acetate
外見: powder to crystal
酸解離定数(Pka): 5.18 · 5.18±0.14(Predicted)
色: Light yellow to Amber to Dark green
BRN: 1959078 · 1959078
InChI: 1S/C8H7NO4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3
InChIKey: MMNKVWGVSHRIJL-UHFFFAOYSA-N
SMILES: CC(=O)c1ccc(O)c(c1)[N+]([O-])=O
CAS データベース: 6322 · 6322-56-1(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Hydroxy-3-nitroacetophenone(6322-56-1)

化学的性質

化学的特性Yellow Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (97.9%): 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.