2-Acetylbenzofuran
Basic information
- CAS
1646-26-0- Standard SMILES
CC(=O)c1cc2ccccc2o1- InChIKey
YUTFQTAITWWGFH-UHFFFAOYSA-N- Molecular formula
- C10H8O2
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.0524295
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Acetylbenzofuran
- IUPAC
- 1-(1-benzofuran-2-yl)ethanone
- English name
- 2-Acetylbenzofuran
- Molecular formula
- C10H8O2
- Molecular weight
- 160.17
Names & synonyms
2-Acetylbenzofuran1646-26-02-AcetylcoumaroneEthanone, 1-(2-benzofuranyl)-2-Benzofuranyl methyl ketoneacetylbenzofuran1-(2-Benzofuranyl)ethanoneBenzo(b)furan-2-yl methyl ketoneKETONE, 2-BENZOFURANYL METHYLA1FJQ7D0K3NSC-23974NSC-28904
Show more names
Coumarone1-(Benzofuran-2-yl)ethan-1-onetonka ketone2-BenzofuranyL2-ACETYLBENZO[B]FURAN1-(1-BENZOFURAN-2-YL)ETHANONEAKOS BBS-00004551
COUMARONE 600303DTXSID3061845RefChem:84995DTXCID1035288216-706-91-(benzofuran-2-yl)ethanone2-AcetylcumaroneBenzofuran-2-yl methyl ketone
Database identifiers
- CAS
1646-26-0- PubChem CID
- 15435
- DTXSID
DTXSID3061845- ChEMBL
CHEMBL561390- UNII
- A1FJQ7D0K3
- EC Number
- 216-706-9
- Nikkaji
- J71.201I
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 30.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 188
Experimental & physicochemical properties
FragrancesFragrance Ingredient (1-(2-Benzofuranyl)ethanone) -> IFRA transparency List
LogP2.15
Physicochemical properties
- Melting point
- 70 · 70-72 °C(lit.)
- Boiling point
- 110 · 110-113 °C3 mm Hg(lit.)
- Density
- 1.07 g/mL · 1.07 g/mL at 25 °C(lit.)
- vapor pressure
- 0.26 Pa · 0.26Pa at 25℃
- refractive index
- 1.53 · 1.5300 (estimate)
- Flash point
- 110 °C · >110°C
- storage temp.
- Sealed in dry,Room Temperature
- form
- Solid
- Odor
- 10 % · at 10.00 % in dipropylene glycol. sweet coumarinic floral orangeflower tropical neroli lactonic honeysuckle honey
- Appearance
- Off-white to light yellow Solid
- Odor Type
- coumarinic
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H317 (99.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 113 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Ethanone, 1-(2-benzofuranyl)-
Status: Active Update: 28-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22717
Ethanone, 1-(2-benzofuranyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationNC Assessments - Ethanone, 1-(2-benzofuranyl)-: Health and Environment
Hazard Classes and CategoriesSkin Sens. 1 (99.1%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- OB1203000
- hs_code
- 29329985
- Toxicity
- mouse,LD50,intraperitoneal,1200mg/kg (1200mg/kg),European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 12, Pg. 383, 1977.
- risk_code
- 40-52
- Signal word
- Warning
- Symbol(GHS)
- GHS07
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationEthanone, 1-(2-benzofuranyl)-: ACTIVE
Applications
Uses2-Acetylbenzo[b]furan is used as a fine chemical intermediate.
Uses2-Benzofuranyl methyl ketone ( 2-Acetylbenzofuran) has been used to synthesize many benzofuran derivatives. It is also used to prepare fluorinated chalcones.
General DescriptionMicrowave assisted Claisen-Schmidt condensation of 2-acetylbenzofuran was studied.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
29 records
Compound notes
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