2'-ヒドロキシ-5'-メチル-3'-ニトロアセトフェノン

2'-Hydroxy-5'-methyl-3'-nitroacetophenone

HCID 736162

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部分構造検索類似構造を探す

基本情報

CAS: 66108-30-3
標準SMILES: CC(=O)c1cc(C)cc([N+](=O)[O-])c1O
InChIKey: XSHQMMIEZHWNAK-UHFFFAOYSA-N
分子式: C9H9NO4
平均分子量: 195.17 g/mol
単同位体質量: 195.05315777

名称と識別子

優先名称: 2'-Hydroxy-5'-methyl-3'-nitroacetophenone
IUPAC: 1-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone
現地名: 2'-ヒドロキシ-5'-メチル-3'-ニトロアセトフェノン
英語名: 2'-Hydroxy-5'-methyl-3'-nitroacetophenone
分子式: C9H9NO4
分子量: 195.17

名称と別名

66108-30-32'-Hydroxy-5'-methyl-3'-nitroacetophenoneDTXSID90352944RefChem:439680DTXCID30304008625-607-31-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone2-hydroxy-5-methyl-3-nitroacetophenone1-(2-hydroxy-5-methyl-3-nitrophenyl)ethan-1-one2-ACETYL-4-METHYL-6-NITROPHENOLMFCD00192216SCHEMBL4132017

名称をさらに表示

2'-ヒドロキシ-5'-メチル-3'-ニトロアセトフェノンLABOTEST-BB LT004523522-Hydroxy-5-methyl-4-nitroacetophenone2'-Hydroxy-5'-methyl-3'-nitroacetophenone >2'-Hydroxy-5'-methyl-3'-nitroacetophenone, 99%,Ethanone, 1-(2-hydroxy-5-methyl-3-nitrophenyl)-2′-Hydroxy-5′-methyl-3′-nitroacetophenone, CAS 66108-30-3

AKOS006220491AKOS0159124892'-Hydroxy-5'-methyl-3'-nitroacetophenone, 99%1-acetyl-2-hydroxy-5-methyl-3-nitrobenzene1-(5-met1-(2-hydroxy-5-methyl-3-nitro-phenyl)ethanoneEthanone,1-(2-hydroxy-5-methyl-3-nitrophenyl)-SCHEMBL17347339

データベース識別子

CAS: 66108-30-3
PubChem CID: 736162
DTXSID: DTXSID90352944
EC Number: 625-607-3
Nikkaji: J879.310G

物性

構造計算による物性

XLogP: 2
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: 14
形式電荷: 0
複雑度: 248

物理化学的性質

融点: 133 · 133-136 °C(lit.)
沸点: 254 · 254.0±35.0 °C(Predicted)
比重(密度): 1.323 · 1.323±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, stored under nitrogen
酸解離定数(Pka): 7 · 7+-.0.38(Predicted)
外見: powder to crystal
色: Light yellow to Yellow to Orange
InChI: InChI=1S/C9H9NO4/c1-5-3-7(6(2)11)9(12)8(4-5)10(13)14/h3-4,12H,1-2H3
InChIKey: XSHQMMIEZHWNAK-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC(C)=CC([N+]([O-])=O)=C1O)C
CAS データベース: 66108 · 66108-30-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 45 reports by companies from 5 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.