CAS 65738-56-9 1H-Indene-2-carboxylic acid, 5-chloro-2,3-dihydro-1-oxo-, methyl ester (HCID 11042391)

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Basic information

CAS: 65738-56-9
Standard SMILES: COC(=O)C1Cc2cc(Cl)ccc2C1=O
InChIKey: BYUCBODSULLYIS-UHFFFAOYSA-N
Molecular formula: C11H9ClO3
Average molar mass: 224.64 g/mol
Monoisotopic mass: 224.02402183

Names & identifiers

Preferred name: 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
English name: methyl 5-chloro-1-oxo-2,3-dihydro-1H-indene-2-carboxylate
Molecular formula: C11H9ClO3
Molecular weight: 224.64

Names & synonyms

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

Show more names

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

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 290

Experimental & physicochemical properties

Physical DescriptionLiquid; CBI

Physicochemical properties

Boiling point: 346 · 346.0±42.0 °C(Predicted)
Density: 1.364 · 1.364±0.06 g/cm3(Predicted)
solubility: Chloroform; Dichloromethane; DMSO; Ethyl Acetate
pka: 9.87 · 9.87±0.20(Predicted)
form: Solid
color: Dark brown
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 Substance Registry System: 1 H-Indene-2-carboxylic · 1H-Indene-2-carboxylic acid, 5-chloro-2,3-dihydro-1-oxo-, methyl ester (65738-56-9)
TSCA: TSCA listed

Safety & regulation

Hazard information

Regulatory Information · 2 items

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.

Safety data

tsca: TSCA listed

Chemistry & industry

Uses & manufacturing

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

Industry UsesIntermediate

General Manufacturing Information · 2 items

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

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

Applications · 1 item

UsesMethyl 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.