基本情報
- 標準SMILES
O=C1Cc2ccccc2C1- InChIKey
UMJJFEIKYGFCAT-UHFFFAOYSA-N- 分子式
- C9H8O
- 平均分子量
- 132.16 g/mol
- 単同位体質量
- 132.05751488
概要
Indan-2-one is an indanone with an oxo substituent at position 2. It is a metabolite of indane. It has a role as a xenobiotic metabolite.
名称と識別子
- 優先名称
- 2-Indanone
- IUPAC
- 1,3-dihydroinden-2-one
- 現地名
- 2-インダノン
- 英語名
- 2-Indanone
- 分子式
- C9H8O
- 分子量
- 132.16
名称と別名
名称をさらに表示
データベース識別子
- CAS
615-13-4- PubChem CID
- 11983
- DTXSID
DTXSID7052288- ChEMBL
CHEMBL195557- ChEBI
CHEBI:27930- UNII
- 0I79N673DE
- EC Number
- 210-410-3
- Nikkaji
- J7.027K
物性
構造計算による物性
- XLogP
- 1.3
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 135
実験および物理化学的性質
物理化学的性質
- 融点
- 51 · 51-54 °C (lit.)
- 沸点
- 218 °C · 218°C
- 比重(密度)
- 1.0712 · 1.0712
- 屈折率
- 1.538 · 1.5380 (estimate)
- 闪点
- 212 °F · 212 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- クロロホルム(微量)、酢酸エチル(微量)
- 外見
- 結晶または粉末
- 色
- 薄黄色~黄褐色
- 比重
- 1.07 · 1.07 (liquid)
- 臭い (Odor)
- moderately tenacious odor
- 臭気閾値(Odor Threshold)
- 0.00036 ppm · 0.00036ppm
- 水溶解度
- 不溶性
- BRN
- 636550 · 636550
- InChI
- 1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2
- InChIKey
- UMJJFEIKYGFCAT-UHFFFAOYSA-N
- SMILES
- O=C1Cc2ccccc2C1
- LogP
- 1.23 · 1.230 (est)
- CAS データベース
- 615 · 615-13-4(CAS DataBase Reference)
- NISTの化学物質情報
- 2 H-inden-2-one, · 2H-inden-2-one, 1,3-dihydro-(615-13-4)
- EPAの化学物質情報
- 2 · 2-Indanone (615-13-4)
化学的性質
化学的特性Wet crystalline aggregates or needle-like crystals (formed by ethanol or ether) evaporate when in contact with water vapor. These crystals have a melting point range of 58-61 ℃ and a flash point of 100 ℃. Indene compounds are commonly found in numerous natural products, exhibiting diverse physiological activities and serving as crucial intermediates in organic synthesis processes.
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 97.9% (93 of 95) of all reports.
Not Classified
Aggregated GHS information provided per 95 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 2H-Inden-2-one, 1,3-dihydro-
Status: Active Update: 25-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32342
安全データ
- F
- 3
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NK7535500
- hs_code
- 29145090
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25-36-26
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
応用分野
用途有機合成原料。
使用2-Indanone undergoes TiCl4-Mg mediated coupling with CHBr3 to yield dibromomethyl carbinol. It reacts with 5,5-dimethyl-3-pyrazolidinone to yield 5,5-dimethyl-2-(1H-indenyl-2)-3-pyrazolidinone. On photolysis by 266-nm one-photon excitation yields o-xylylene. It was used as starting reagent in the synthesis of indene-fused porphyrins.
一般的な説明2-Indanone undergoes TiCl4-Mg mediated coupling with CHBr3 to yield dibromomethyl carbinol. It reacts with 5,5-dimethyl-3-pyrazolidinone to yield 5,5-dimethyl-2-(1H-indenyl-2)-3-pyrazolidinone. 2-Indanone on photolysis by 266-nm one-photon excitation yields o-xylylene.
調製方法
製造方法2-Indanone is prepared by using acetic acid as solvent, acetic anhydride as catalyst and through hydrogen peroxide oxidation into 1, 2-indenediol, which reacted with dilute sulfuric acid solution in order to obtain crude 2-indanone. Finally, vacuum sublimation to obtain 2-indanone with high-purity, the total yield is 89%.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: 2-Indanone is an indanone with an oxo substituent at position 2. It is a metabolite of indane. It has a role as a xenobiotic metabolite. 2-Indanone is an intermediate for the preparation of aprindine hydrochloride and ceforanide. It is an important intermediate in organic synthesis.
関連反応
関連ノート
読み込み中…