3-オキソインダン-1-カルボン酸

1H-Indene-1-carboxylic acid, 2,3-dihydro-3-oxo-

HCID 99815

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 29427-69-8
標準SMILES: O=C1CC(C(=O)O)c2ccccc21
InChIKey: HXLJFMRZKCSTQD-UHFFFAOYSA-N
分子式: C10H8O3
平均分子量: 176.17 g/mol
単同位体質量: 176.04734412

概要

3-oxoindane-1-carboxylic acid is a member of indanones.

名称と識別子

優先名称: 1H-Indene-1-carboxylic acid, 2,3-dihydro-3-oxo-
IUPAC: 3-oxo-1,2-dihydroindene-1-carboxylic acid
現地名: 3-オキソインダン-1-カルボン酸
英語名: 3-Oxoindane-1-carboxylic acid
分子式: C10H8O3
分子量: 176.17

名称と別名

29427-69-83-Oxo-1-indancarboxylic acid3-Oxo-2,3-dihydro-1H-indene-1-carboxylic acid1H-Indene-1-carboxylic acid, 2,3-dihydro-3-oxo-BRN 20987972,3-Dihydro-3-oxo-1H-indene-1-carboxylic acidDTXSID5013088844-10-00-02853 (Beilstein Handbook Reference)NSC 225078RefChem:438616DTXCID901738780866-837-6

名称をさらに表示

3-オキソインダン-1-カルボン酸3-オキソ-1-インダンカルボン酸1-Indanone-3-carboxylic Acid3-Oxo-1-indan-2-carboxylic acid3-OXO-1-INDAN-1-CARBOXYLIC ACID3-Oxo-1-indancarboxylic acid 98%3-Oxo-2,3-dihydro-indene-1-carboxylic acid3-Oxo-indan-1-carboxylic acid methyl ester

3-OXOINDANE-1-CARBOXYLIC ACID3-Oxoindan-1-carboxylic acid3-Oxo-indan-1-carboxylic acid3-oxo-1,2-dihydroindene-1-carboxylic acidMFCD000922243-oxo-1-indanecarboxylic acid3-oxo-indancarboxylic acid3-Oxo-1-indancarboxylic acid, 98%

データベース識別子

CAS: 29427-69-8
PubChem CID: 99815
DTXSID: DTXSID501308884
ChEBI: CHEBI:170048
EC Number: 866-837-6
Nikkaji: J757.219K

物性

構造計算による物性

XLogP: 0.9
極性表面積: 54.4 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 247

物理化学的性質

融点: 111 · 111-113 °C (lit.)
沸点: 365 · 365.0±41.0 °C(Predicted)
比重(密度): 1.384 · 1.384±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): 3.67 · 3.67±0.20(Predicted)
InChI: 1S/C10H8O3/c11-9-5-8(10(12)13)6-3-1-2-4-7(6)9/h1-4,8H,5H2,(H,12,13)
InChIKey: HXLJFMRZKCSTQD-UHFFFAOYSA-N
SMILES: OC(=O)C1CC(=O)c2ccccc12
CAS データベース: 29427 · 29427-69-8(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
rtecs: NK8260000
hs_code: 2918300090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

一般的な説明3-Oxo-1-indancarboxylic acid participates in the synthesis of 3-hydroxymethyl-1-indanol (±). Enantiomeric separation of 3-oxo-1-indancarboxylic acid on liquid chromatography chiral stationary phases (CSPs) by supercritical fluid chromatography (SFC) has been reported. Separation of 3-oxo-1-indancarboxylic acid enantiomers using a new immobilized polysaccharide chiral stationary phase, CHIRALPAK IA with hexane has been described.