2-インダノン

2-Indanone

HCID 11983CAS 615-13-4

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

2-INDANONEIndan-2-one1,3-Dihydro-2H-inden-2-one2H-Inden-2-one, 1,3-dihydro-1,3-dihydroinden-2-oneEINECS 210-410-3DTXSID7052288b-HydrindoneBRN 06365500I79N673DEUNII-0I79N673DEAI3-39163
名称をさらに表示
2-インダノン2インダノン2-オキソインダンβ-ヒドリンドン2‐インダノンインダン-2-オン2-インダノン, 98%2-lndanone2-Indene2-Indenone2-OXOINDANE2-indanonesINDANONE(2-)
4-07-00-01002 (Beilstein Handbook Reference)DTXCID1030860CHEBI:27930RefChem:87640InChI=1/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6HUMJJFEIKYGFCAT-UHFFFAOYSA-N615-13-41h-inden-2(3h)-one

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

実験および物理化学的性質

SpringerMaterials PropertiesSchoenflies notation
FragrancesFragrance Ingredient (2H-Inden-2-one, 1,3-dihydro-) -> IFRA transparency List

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
化学的性質 · 1 件

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 · 3 件

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 · 2 件

Chemical: 2H-Inden-2-one, 1,3-dihydro-

Status: Active Update: 25-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32342

Hazard Classes and CategoriesNot Classified

安全データ

F
3
wgk
3
tsca
TSCA listed
rtecs
NK7535500
hs_code
29145090
risk_code
36/37/38

化学と産業

用途と製造

Use ClassificationFragrance Ingredients
General Manufacturing Information2H-Inden-2-one, 1,3-dihydro-: ACTIVE
応用分野 · 3 件

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 · 1 件

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%.

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
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補足説明 · 1 件

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

157 件

関連ノート

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