Basic information
- CAS
13336-31-7- Standard SMILES
COc1cccc2c1CCC2=O- InChIKey
BTYSYELHQDGJAB-UHFFFAOYSA-N- Molecular formula
- C10H10O2
- Average molar mass
- 162.18 g/mol
- Monoisotopic mass
- 162.06807956
Names & identifiers
- Preferred name
- 4-methoxy-2,3-dihydro-1H-inden-1-one
- IUPAC
- 4-methoxy-2,3-dihydroinden-1-one
- English name
- 4-Methoxy-1-indanone
- Molecular formula
- C10H10O2
- Molecular weight
- 162.19
Names & synonyms
4-Methoxy-2,3-dihydro-1H-inden-1-oneRefChem:524506853-691-34-Methoxy-1-indanone13336-31-74-Methoxyindan-1-one4-methoxy-2,3-dihydroinden-1-one1H-Inden-1-one, 2,3-dihydro-4-methoxy-4-Methoxy-indan-1-oneMFCD000778164-methyoxy-indanone4-METHOXY-INDANONE
Show more names
4-Methoxyindanone4-Meoxy-1-indanone4-METHOXY-1-INDANONE 99%2,3-Dihydro-4-methoxy-1H-inden-1-one
SCHEMBL165220DTXSID00404125FS-3435Z3346863322,3-Dihydro-4-methoxyinden-1-one4-Methoxy-1-indanone, 99%CHEMBL4572298SCHEMBL29506042
Database identifiers
- CAS
13336-31-7- PubChem CID
- 4547491
- DTXSID
DTXSID00404125- ChEMBL
CHEMBL4572298- EC Number
- 853-691-3
- Nikkaji
- J523.065I
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 188
Physicochemical properties
- Melting point
- 105 · 105-107 °C (dec.) (lit.)
- Boiling point
- 115 · 115-120 °C/0.5 mmHg (lit.)
- Density
- 1.0281 · 1.0281 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Appearance
- Off-white to light yellow Solid
- InChI
- InChI=1S/C10H10O2/c1-12-10-4-2-3-7-8(10)5-6-9(7)11/h2-4H,5-6H2,1H3
- InChIKey
- BTYSYELHQDGJAB-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C(OC)=CC=C2)CC1
- CAS DataBase Reference
- 13336 · 13336-31-7(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS08
- Signal word
- Warning
- Hazard statements
- 228 · H228-H317-H334-H341b-H350-H360
Safety & regulation
GHS classification
GHS Classification
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
- wgk
- 3
- hs_code
- 2914500090
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS08
- Hazard statements
- H228-H317-H334-H341b-H350-H360
- Precautionary statements
- P201-P202-P261-P272-P280g-P285-P302+P352-P304+P341-P308+P313-P342+P311-P363-P370+P378r-P403-P501c
Chemistry & industry
Applications
Uses4-Methoxy-1-indanone is suitable for use in the comparative study of the effect of different substituents on various benzo-fused ketones on the reaction kinetics by studying the biocatalysed oxidation reaction.It may be used in the following studies:Synthesis of isomeric mixture of oximes.As a starting material in the synthesis of benzo-fused indolizidine and 4-methoxy-1-indanyl compound.Synthesis of 4-methoxy-5-nitro-1-indanone by nitration reaction.As one of the reactant in the synthesis of E-2-chloro-8-methyl-3-[(4′-methoxy-1′-indanoyl)-2′-methyliden]-quinoline (IQ), a quinoline derivative.
General Description4-Methoxy-1-indanone, a benzo-fused ketone is a 1-indanone derivative. Its synthesis has been reported.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
36 records
Compound notes
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