4-ヒドロキシ-1-インダノン

4-Hydroxy-1-indanone

HCID 590547

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 40731-98-4
標準SMILES: O=C1CCc2c(O)cccc21
InChIKey: CKSCMRNFDBWFND-UHFFFAOYSA-N
分子式: C9H8O2
平均分子量: 148.16 g/mol
単同位体質量: 148.05242949

名称と識別子

優先名称: 4-Hydroxy-1-indanone
IUPAC: 4-hydroxy-2,3-dihydroinden-1-one
現地名: 4-ヒドロキシ-1-インダノン
英語名: 4-Hydroxyindan-1-one
分子式: C9H8O2
分子量: 148.16

名称と別名

4-Hydroxy-1-indanone40731-98-4DTXSID60343561RefChem:523696DTXCID60294640624-176-94-Hydroxyindanone4-hydroxyindan-1-one4-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-ONE4-hydroxy-2,3-dihydroinden-1-one2,3-dihydro-4-hydroxyinden-1-one4-hydroxy-indan-1-one

名称をさらに表示

4-ヒドロキシ-1-インダノン4-ヒドロキシインダン-1-オン4ヒドロキシ-1-インダノン4-ヒドロキシインダノン4-ヒドロキシ-1-インダノン, 97%4-ヒドロキシ-2,3-ジヒドロ-1H-インデン-1-オンHydroxyindanone4-HYDROXYINDANONE 98+%4-Hydroxy-1-indanone>4-Hydroxy-1-indanone,97%

MFCD001433301H-Inden-1-one, 2,3-dihydro-4-hydroxy-4-Hydroxy-indanone2,3-Dihydro-4-hydroxy-1H-inden-1-oneSCHEMBL389461SCHEMBL5541367SCHEMBL6199163SCHEMBL29392687

データベース識別子

CAS: 40731-98-4
PubChem CID: 590547
DTXSID: DTXSID60343561
EC Number: 624-176-9
Nikkaji: J20.944I

物性

構造計算による物性

XLogP: 1.3
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 176

物理化学的性質

融点: 242 · 242-244 °C (lit.)
沸点: 307.6 · 307.6±31.0 °C(Predicted)
比重(密度): 1.305 · 1.305±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: エタノールに可溶。 (25mg/ml)
外見: powder to crystal
酸解離定数(Pka): 9.22 · 9.22±0.20(Predicted)
色: White to Orange to Green
InChI: InChI=1S/C9H8O2/c10-8-3-1-2-6-7(8)4-5-9(6)11/h1-3,10H,4-5H2
InChIKey: CKSCMRNFDBWFND-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C(O)=CC=C2)CC1
CAS データベース: 40731 · 40731-98-4(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

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 (97.7%): 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 43 reports by companies from 6 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

安全データ

wgk: 3
hs_code: 29145090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用4-Hydroxy-1-indanone is a hydroxylated indanone used for synthesis. It is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuffs.