2-Benzofurancarboxaldehyde
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Basic information
- CAS
4265-16-1- Standard SMILES
O=Cc1cc2ccccc2o1- InChIKey
ADDZHRRCUWNSCS-UHFFFAOYSA-N- Molecular formula
- C9H6O2
- Average molar mass
- 146.14 g/mol
- Monoisotopic mass
- 146.03677943
Overview
2-Benzofurancarboxaldehyde is a member of benzofurans.
Names & identifiers
- Preferred name
- 2-Benzofurancarboxaldehyde
- IUPAC
- 1-benzofuran-2-carbaldehyde
- English name
- 2-Benzofurancarboxaldehyde
- Molecular formula
- C9H6O2
- Molecular weight
- 146.14
Names & synonyms
4265-16-12-BENZOFURANCARBOXALDEHYDEBENZO[B]FURAN-2-CARBOXALDEHYDE1-benzofuran-2-carbaldehyde2-FormylbenzofuranBenzofuran-2-aldehydeBenzo(b)-2-furfural2-benzofuran carboxaldehydeDTXSID4047121UNII-DGQ01SIT6TDGQ01SIT6TEINECS 224-248-6
Show more names
CoumarilaldehydeBUTTPARK 98\04-15RARECHEM AM LA 0016TIMTEC-BB SBB0100592-BENZOFURAN ALDEHYDE2-formylbenzo[b]furan2-BENZOFURANCARBALDEHYDE
DTXCID20271212-FORMYLBENZOFURAN [FHFI]benzo(b)furan-2-carboxaldehydeRefChem:85553224-248-6ADDZHRRCUWNSCS-UHFFFAOYSA-NInChI=1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6Benzofuran-2-carbaldehyde
Database identifiers
- CAS
4265-16-1- PubChem CID
- 61341
- DTXSID
DTXSID4047121- ChEMBL
CHEMBL3189084- ChEBI
CHEBI:193658- UNII
- DGQ01SIT6T
- EC Number
- 224-248-6
- Nikkaji
- J80.783D
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 30.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 156
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water
slightly soluble (in ethanol)
Boiling Point
130.00 to 131.00 °C. @ 13.00 mm Hg
130-131 °C (13 mm Hg)
Melting Point195.00 to 198.00 °C. @ 760.00 mm Hg
Physical DescriptionCrystalline solid, bitter almond odour
Physicochemical properties
- Melting point
- 9 · 9-9.5 °C
- Boiling point
- 135 °C18 · 135 °C18 mm Hg(lit.)
- Density
- 1.206 g/mL · 1.206 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.633(lit.)
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
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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Benzofurancarboxaldehyde
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Benzofurancarboxaldehyde: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29329990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Benzofurancarboxaldehyde: INACTIVE
Applications
UsesBenzo[b]furan-2-carboxaldehyde is used for the synthesis of isoxazolines.
Uses2-Benzofurancarboxaldehyde may be used in the preparation of (E)-3-(benzofuran-2′-ylmethylidene)-1-methyl-2-indolinone and 1-(benzofuran-2-yl)methanol.
General Description2-Benzofurancarboxaldehyde, also known as benzo[b]-2-furfural, is an α,β-unsaturated aldehyde.
Preparation methods
PreparationBy the Gattermann process; also from coumaryloyl cyanide.
Upstream & downstream products
Upstream raw materials
Related reactions
82 records
Compound notes
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