1H-Indene-2-carboxylic acid, 5-chloro-2,3-dihydro-1-oxo-, methyl ester

HCID 11042391

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 65738-56-9
標準SMILES: COC(=O)C1Cc2cc(Cl)ccc2C1=O
InChIKey: BYUCBODSULLYIS-UHFFFAOYSA-N
分子式: C11H9ClO3
平均分子量: 224.64 g/mol
単同位体質量: 224.02402183

名称と識別子

優先名称: 1H-Indene-2-carboxylic acid, 5-chloro-2,3-dihydro-1-oxo-, methyl ester
IUPAC: methyl 6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate
英語名: methyl 5-chloro-1-oxo-2,3-dihydro-1H-indene-2-carboxylate
分子式: C11H9ClO3
分子量: 224.64

名称と別名

65738-56-91H-Indene-2-carboxylic acid, 5-chloro-2,3-dihydro-1-oxo-, methyl esterMethyl 5-chloro-2,3-dihydro-1-oxo-1H-indene-2-carboxylateDTXSID20886303RefChem:438618DTXCID401025637613-837-7Methyl 5-chloro-1-oxo-2,3-dihydro-1H-indene-2-carboxylateMethyl 6-chloro-3-oxo-1,2-dihydroindene-2-carboxylatemethyl 5-chloro-1-oxo-2,3-dihydroindene-2-carboxylateSCHEMBL18758082-carbomethoxy-5-chloroindanone

名称をさらに表示

methyl 5-chloro-1-indanone-2-carboxylate5-Chloro-1-oxo-indan-2-carboxylic acid methyl ester5-Chloro-1-oxo-2,3-dihydro-1H-indene-2-carboxylic acid methyl ester5-Chloro-2,3-dihydro-1-oxo-1H-indene-2-carboxylic acid methyl ester

SCHEMBL294767452 -carbomethoxy-5-chloroindanone5-chloro-2-methoxycarbonyl-1-indanoneAKOS020276848DB-334665methyl 5-chloro-1-oxo-indane-2-carboxylateG79264EN300-1127038

データベース識別子

CAS: 65738-56-9
PubChem CID: 11042391
DTXSID: DTXSID20886303
EC Number: 613-837-7
Nikkaji: J2.117.608G

物性

構造計算による物性

XLogP: 2.4
極性表面積: 43.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 290

実験および物理化学的性質

Physical DescriptionLiquid; CBI

物理化学的性質

沸点: 346 · 346.0±42.0 °C(Predicted)
比重(密度): 1.364 · 1.364±0.06 g/cm3(Predicted)
溶解性: クロロホルム;ジクロロメタン; DMSO;酢酸エチル
酸解離定数(Pka): 9.87 · 9.87±0.20(Predicted)
外見: 個体
色: ダークブラウン
InChI: InChI=1S/C11H9ClO3/c1-15-11(14)9-5-6-4-7(12)2-3-8(6)10(9)13/h2-4,9H,5H2,1H3
InChIKey: BYUCBODSULLYIS-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=C(Cl)C=C2)CC1C(OC)=O
EPAの化学物質情報: 1 H-Indene-2-carboxylic · 1H-Indene-2-carboxylic acid, 5-chloro-2,3-dihydro-1-oxo-, methyl ester (65738-56-9)

安全と法規制

危険有害性情報

Regulatory Information · 2 件

1H-Indene-2-carboxylic acid, 5-chloro-2,3-dihydro-1-oxo-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Indene-2-carboxylic acid, 5-chloro-2,3-dihydro-1-oxo-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

安全データ

tsca: TSCA listed

化学と産業

用途と製造

U.S. Production2023: 75,000 - <500,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2 件

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

1H-Indene-2-carboxylic acid, 5-chloro-2,3-dihydro-1-oxo-, methyl ester: ACTIVE

応用分野 · 1 件

使用Methyl 5-Chloro-1-oxo-2,3-dihydro-1H-indene-2-carboxylate is an intermediate in the synthesis of IN-KG 433 (I627995) which is an impurity of Indoxacarb (I654000), an oxadiazine pesticide that acts against lepidopteran larvae and is the active ingredient in a number of household insecticides including cockroach baits.