Basic information
- Standard SMILES
O=C(O)c1ccoc1- InChIKey
IHCCAYCGZOLTEU-UHFFFAOYSA-N- Molecular formula
- C5H4O3
- Average molar mass
- 112.08 g/mol
- Monoisotopic mass
- 112.01604399
Overview
3-furoic acid is a furoic acid carrying the carboxy group at position 3. It has a role as a human metabolite. It is a conjugate acid of a 3-furoate.
Names & identifiers
- Preferred name
- 3-Furoic acid
- IUPAC
- furan-3-carboxylic acid
- English name
- 3-Furoic acid
- Molecular formula
- C5H4O3
- Molecular weight
- 112.08
Names & synonyms
3-FUROIC ACIDfuran-3-carboxylic acid488-93-73-Furancarboxylic acid3-carboxyfuran88A3S7RG98EINECS 207-689-9NSC 349941NSC-349941CHEBI:30846DTXSID50197611RefChem:502121
Show more names
3-Furioc Acid3-Furoicacid,99%3-FUROIC ACID 99%3-Furoic acid ,98%TIMTEC-BB SBB004325
3-Furancarboxylic acid (9CI)DTXCID10120102207-689-93-Furanoic acidMFCD00005350UNII-88A3S7RG983-Furancarboxylic Acid; 3-Carboxyfuran; 3-Furanoic Acid; NSC 3499413-Furanoate
Database identifiers
- CAS
488-93-7- PubChem CID
- 10268
- DTXSID
DTXSID50197611- ChEBI
CHEBI:30846- UNII
- 88A3S7RG98
- EC Number
- 207-689-9
- Nikkaji
- J64G
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 99.8
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
LogP1.03
Solubility64 mg/mL
Melting Point120 - 122 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 120 · 120-122 °C (lit.)
- Boiling point
- 229.64 °C · 229.64°C
- Density
- 1.322 · 1.3220
- refractive index
- 1.471 · 1.4710 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.9 · 3.9(at 25℃)
- color
- Off-White to Beige
- Water Solubility
- insoluble
- BRN
- 108638 · 108638
- InChI
- 1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
- InChIKey
- IHCCAYCGZOLTEU-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccoc1
- LogP
- 1.03 · 1.030
- CAS DataBase Reference
- 488 · 488-93-7(CAS DataBase Reference)
- FDA UNII
- 88 A3S7RG98 · 88A3S7RG98
- NIST Chemistry Reference
- 3 · 3-Furancarboxylic acid(488-93-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 302 · P302+P352-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,C
- Risk Statements
- 36 · 36/37/38-34
- Safety Statements
- 26 · 26-36/37-45-36/37/39-36
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29321900 · 29321900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2
Safety & regulation
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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information3-Furancarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29321900
- risk_code
- 36/37/38-34
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,C
- safety_code
- 26-36/37-45-36/37/39-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
Description3-Furoic acid, also known as 3-carboxyfuran or 3-furoate, belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom. 3-Furoic acid is an organic acid regularly occurring in urine of healthy individuals. It is used in synthesis of furan-2,5- and furan-2,4-dicarboxylic acid under solvent-free conditions via disproportionation reaction. It exhibits hypolipidemic activity in rodents. It lowers serum cholesterol and serum triglyceride levels in mice and rats.
Uses3-Furoic acid can be used as a reactant to synthesize:Furan-2,5- and furan-2,4-dicarboxylic acid under solvent-free conditions via disproportionation reaction.(±)-Hyperolactone A by reacting with 2-methylbutanal.Furo[2,3-b]pyridin-4-one-5-carboxylate ester derivatives as potential non-nucleoside inhibitors of human herpesvirus polymerases.
Uses3-Furoic acid is used in synthesis of furan-2,5- and furan-2,4-dicarboxylic acid under solvent-free conditions via disproportionation reaction. It exhibits hypolipidemic activity in rodents. It lowers serum cholesterol and serum triglyceride levels in mice and rats.
Uses3-Furoic acid can be used as a reactant to synthesize: Furan-2,5- and furan-2,4-dicarboxylic acid under solvent-free conditions via disproportionation reaction. (±)-Hyperolactone A by reacting with 2-methylbutanal.Furo[2,3-b]pyridin-4-one-5-carboxylate ester derivatives as potential non-nucleoside inhibitors of human herpesvirus polymerases.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: A furoic acid carrying the carboxy group at position 3.
Related reactions
135 records
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