4,5-Dimethoxy-1-indanone

HCID 240446

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 6342-80-9
Standard SMILES: COc1ccc2c(c1OC)CCC2=O
InChIKey: XQODIRIVQXQUFN-UHFFFAOYSA-N
Molecular formula: C11H12O3
Average molar mass: 192.21 g/mol
Monoisotopic mass: 192.07864424

Overview

4,5-dimethoxy-2,3-dihydroinden-1-one is a member of indanones.

Names & identifiers

Preferred name: 4,5-Dimethoxy-1-indanone
IUPAC: 4,5-dimethoxy-2,3-dihydroinden-1-one
English name: 4,5-DIMETHOXY-1-INDANONE
Molecular formula: C11H12O3
Molecular weight: 192.21

Names & synonyms

4,5-dimethoxy-1-indanone6342-80-94,5-Dimethoxy-2,3-dihydro-1H-inden-1-oneDTXSID00286605RefChem:507786DTXCID00237753862-414-54,5-dimethoxy-2,3-dihydroinden-1-one4,5-dimethoxyindan-1-oneMFCD00463187NSC466494,5-dimethoxyindanone

Show more names

4,5-DIMETHOXY-INDAN-1-ONE4,5-Dimethoxy-1-indanone 97%2,3-dihydro-4,5-dimethoxy-1H-Inden-1-one1H-Inden-1-one, 2,3-dihydro-4,5-diMethoxy-

4, 5-dimethoxy-1-indanoneMLS000549093SCHEMBL354324CHEMBL1589515CHEBI:113112XQODIRIVQXQUFN-UHFFFAOYSA-NHMS2382N184,5-Dimethoxy-1-indanone, 97%

Database identifiers

CAS: 6342-80-9
PubChem CID: 240446
DTXSID: DTXSID00286605
ChEMBL: CHEMBL1589515
ChEBI: CHEBI:113112
EC Number: 862-414-5
Nikkaji: J1.929.941D

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 227

Physicochemical properties

Melting point: 73 · 73-77 °C (lit.)
Boiling point: 160 · 160-161 °C(Press: 2 Torr)
Density: 1.179 · 1.179±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
Appearance: Off-white to yellow Solid
InChI: 1S/C11H12O3/c1-13-10-6-4-7-8(11(10)14-2)3-5-9(7)12/h4,6H,3,5H2,1-2H3
InChIKey: XQODIRIVQXQUFN-UHFFFAOYSA-N
SMILES: COc1ccc2C(=O)CCc2c1OC
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses4,5-Dimethoxy-1-indanone acts as a reagent for the preparation of thiosemicarbazones derived from 1-indanone as new anti-trypanosoma cruzi agents.