(3H)-benzofuran-2-one (CED0023387)

Record Information

Version

1.0

Creation Date

2016-06-03 11:59:47 UTC

Update Date

2026-08-24 23:24:03 UTC

Accession Number

CHEM044281

Identification

Common Name

(3H)-benzofuran-2-one

Class

Small Molecule

Description

(3H)-benzofuran-2-one belongs to the benzofurans, a class of organoheterocyclic compounds within the organic compounds. This compound has the chemical formula C8H6O2 and an average molecular weight of 134.13 g/mol. It has been identified in or released from nine recorded sources across several sectors. Within the building and construction sector, it is associated with floors, sunshades awnings, or outside screens. In the electrical and electronic equipment sector, it is found in amplifiers, antennas, and communication cables or conductors. Additionally, it is recorded in drinking water and water supply systems. In the context of food, food processing, and cookware, it is linked to the processing of meats. Finally, it is found in household cleaning and consumer products, specifically cigar cigarettes. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Coumaranone	MeSH
2-Coumarotioiie	ChEMBL

Chemical Formula

C₈H₆O₂

Average Molecular Mass

134.134 g/mol

Monoisotopic Mass

134.037 g/mol

CAS Registry Number

553-86-6

IUPAC Name

2,3-dihydro-1-benzofuran-2-one

Traditional Name

3H-benzofuran-2-one

SMILES

O=C1CC2=CC=CC=C2O1

InChI Identifier

InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2

InChI Key

ACZGCWSMSTYWDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Coumaran
Benzofuran
Benzenoid
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	6.8 g/L	ALOGPS
logP	1.19	ALOGPS
logP	1.44	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	11.31	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	35.85 m³·mol⁻¹	ChemAxon
Polarizability	13.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-47c56ba0715d0acac432	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052r-1900000000-78acdaa8f96511b9dff0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056u-9100000000-b82c45ba30b36be5fa13	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-2568d22eb3abdbb83b1f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-f62f615c92e279113234	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a59-1900000000-8c1c005b42b546eede6c	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1198.0	Log mg/kg	[670:2100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
497	Floors	Building & Construction	Not Available
501	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
502	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
602	Molluscicides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
641	Foam Dyeing	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	246.86
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	979.81
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	1452.43
Click to view 3D structure	NAD-dependent histone deacetylase SIR2	P06700	Saccharomyces cerevisiae S288c	Predicted (SEA)	3.42537
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	2235.28
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	2008.9
Click to view 3D structure	Sentrin-specific protease 8	Q96LD8	Humans	Predicted (SEA)	224.751
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	2591.68
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	1724.98
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	977.942
Click to view 3D structure	Palmitoleoyl-protein carboxylesterase NOTUM	Q8R116	Mus musculus	Predicted (SEA)	8.71911
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	1584.62
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	1741.72
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	2223.76
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	3344.4
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	1489.8
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	2033.5
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	3206.06
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	362.933
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	1726.46
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	1878.74
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	2146.46
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	4612.1
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	505.709
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	2637.14