CAS 29427-69-8 1H-Indene-1-carboxylic acid, 2,3-dihydro-3-oxo- (HCID 99815)

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Basic information

CAS: 29427-69-8
Standard SMILES: O=C1CC(C(=O)O)c2ccccc21
InChIKey: HXLJFMRZKCSTQD-UHFFFAOYSA-N
Molecular formula: C10H8O3
Average molar mass: 176.17 g/mol
Monoisotopic mass: 176.04734412

Overview

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

Names & identifiers

Preferred name: 1H-Indene-1-carboxylic acid, 2,3-dihydro-3-oxo-
IUPAC: 3-oxo-1,2-dihydroindene-1-carboxylic acid
English name: 3-Oxoindane-1-carboxylic acid
Molecular formula: C10H8O3
Molecular weight: 176.17

Names & synonyms

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

Show more names

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%

Database identifiers

CAS: 29427-69-8

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 247

Physicochemical properties

Melting point: 111 · 111-113 °C (lit.)
Boiling point: 365 · 365.0±41.0 °C(Predicted)
Density: 1.384 · 1.384±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 3.67 · 3.67±0.20(Predicted)
Appearance: White to off-white Solid
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 DataBase Reference: 29427 · 29427-69-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: NK8260000
hs_code: 2918300090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses3-Oxoindane-1-carboxylic Acid is an indan acid and a potential oral hypoglycemic agents.

General Description3-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.