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

HCID 11042391CAS 65738-56-9

기본 정보

표준 SMILES: COC(=O)C1Cc2cc(Cl)ccc2C1=O
InChIKey: BYUCBODSULLYIS-UHFFFAOYSA-N
분자식: C11H9ClO3
평균 분자량: 224.64 g/mol
단동위원소 질량: 224.02402183

이름 및 식별자

우선 이름: 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
영어명: methyl 5-chloro-1-oxo-2,3-dihydro-1H-indene-2-carboxylate
분자식: C11H9ClO3
분자량: 224.64

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 290

실험 및 물리화학적 성질

Physical DescriptionLiquid; CBI

물리화학적 성질

끓는 점: 346 · 346.0±42.0 °C(Predicted)
밀도: 1.364 · 1.364±0.06 g/cm3(Predicted)
용해도: 클로로포름, 디클로로메탄, DMSO, 에틸아세테이트 에 용해됨
산도 계수 (pKa): 9.87 · 9.87±0.20(Predicted)
물리적 상태: 고체
색상: 어두운 갈색
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: 1 H-Indene-2-carboxylic · 1H-Indene-2-carboxylic acid, 5-chloro-2,3-dihydro-1-oxo-, methyl ester (65738-56-9)

안전 및 규제

유해성 정보

Regulatory Information · 2건

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.

안전 데이터

tsca: TSCA listed

화학 및 산업

용도 및 제조

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

Industry UsesIntermediate

General Manufacturing Information · 2건

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

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

응용 분야 · 1건

용도Methyl 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.