Ethyl 3-furoate
Basic information
- CAS
614-98-2- Standard SMILES
CCOC(=O)c1ccoc1- InChIKey
LOFDXZJSDVCYAS-UHFFFAOYSA-N- Molecular formula
- C7H8O3
- Average molar mass
- 140.14 g/mol
- Monoisotopic mass
- 140.04734411
Overview
Ethyl 3-furoate is a carboxylic ester. It is functionally related to a 2-furoic acid.
Names & identifiers
- Preferred name
- Ethyl 3-furoate
- IUPAC
- ethyl furan-3-carboxylate
- English name
- Ethyl 3-furancarboxylate
- Molecular formula
- C7H8O3
- Molecular weight
- 140.14
Names & synonyms
Ethyl 3-furoate614-98-2Ethyl 3-Furancarboxylate3-Furancarboxylic acid, ethyl esterEINECS 210-403-5I8Q0YN919KNSC-349939DTXSID90210333NSC 349939RefChem:594961DTXCID90132824210-403-5
Show more names
Ethyl-3-fluroateEthyl 3-furoate,99%RARECHEM AL BI 0196Ethyl 3-furoate 98%Ethyl 3-furoate, GC 99%3-FUROIC ACID ETHYL ESTEREthyl3-Furancarboxylate>
ethyl furan-3-carboxylateMFCD00005348ETHYL-3-FUROATEethylfuran-3-carboxylateethyl uran-3-carboxylateFuran-3-carboxylic acid ethyl esterSCHEMBL624090GEO-03433
Database identifiers
- CAS
614-98-2- PubChem CID
- 69201
- DTXSID
DTXSID90210333- ChEBI
CHEBI:193961- UNII
- I8Q0YN919K
- EC Number
- 210-403-5
- Nikkaji
- J297.792C
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 39.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 122
Experimental & physicochemical properties
LogP1.78
Physicochemical properties
- Boiling point
- 93 · 93-95 °C35 mm Hg(lit.)
- Density
- 1.038 g/mL · 1.038 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.46(lit.)
- Flash point
- 139 °F · 139 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- clear liquid
- color
- Colorless to Light orange to Yellow
- InChI
- InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3
- InChIKey
- LOFDXZJSDVCYAS-UHFFFAOYSA-N
- SMILES
- O1C=CC(C(OCC)=O)=C1
- LogP
- 1.78 · 1.780
- CAS DataBase Reference
- 614 · 614-98-2(CAS DataBase Reference)
- FDA UNII
- 8 Q0YN919K · I8Q0YN919K
- Comptox DTXSID
- 90210333 · DTXSID90210333
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Precautionary statements
- 210 · P210-P233-P240-P241-P242-P243
- Hazard Codes
- 226 · Xi,H226
- Safety Statements
- 24 · 24/25
- RIDADR
- 3272 · UN 3272 3/PG 3
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant/Keep Cold
- HazardClass
- 3.2 · 3.2
- PackingGroup
- III
- HS Code
- 2932190090 · 2932190090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 · Flam. Liq. 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 3272 3/PG 3
- hs_code
- 2932190090
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_code
- Xi,H226
- hazard_note
- Irritant/Keep Cold
- safety_code
- 24/25
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
- P210-P233-P240-P241-P242-P243
Chemistry & industry
Applications
UsesEthyl 3-furoate was used as starting reagent for the synthesis of ethyl 2,3-bis(trifluoromethyl)-7-oxabicyclo[2,2,1]hepta-2,5-diene-5-carboxylate and 4-(1-hydroxy-1-methyl-ethyl)-furan-2-sulfonamide.
General DescriptionEthyl 3-furoate undergoes regioselective palladium(0)-catalyzed arylation reaction with aryl bromides.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: Ethyl 3-furoate is a carboxylic ester. It is functionally related to a 2-furoic acid.
Related reactions
29 records
Compound notes
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