Showing Compound Benzofuran (FDB010914)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:22 UTC

Update date

2019-11-26 03:04:17 UTC

Primary ID

FDB010914

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Benzofuran

Description

Benzofuran, also known as coumaron, 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. Benzofuran has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), herbal tea, black tea, red tea, and teas (Camellia sinensis). This could make benzofuran a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Benzofuran.

CAS Number

271-89-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
1-Benzofuran	HMDB
1-Oxaindene	HMDB
1-Oxidene	HMDB
1-Oxindene	HMDB
2,3-Benzofuran	HMDB, MeSH
benzo(b)Furan	HMDB, MeSH
Benzo(b)furan	biospider
Benzo[b]furan	ChEBI
Benzofuran	ChEBI
Benzofuran (iupac)	biospider

Showing 1 to 10 of 16 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.82 g/L	ALOGPS
logP	2.75	ALOGPS
logP	2.13	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	13.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	34.9 m³·mol⁻¹	ChemAxon
Polarizability	12.33 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

Chemical Formula

C8H6O

IUPAC name

1-benzofuran

InChI Identifier

InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

InChI Key

IANQTJSKSUMEQM-UHFFFAOYSA-N

Isomeric SMILES

O1C=CC2=C1C=CC=C2

Average Molecular Weight

118.1326

Monoisotopic Molecular Weight

118.041864814

Classification

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

Benzofuran
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

1-benzofurans (CHEBI:35260 )
benzofuran (CHEBI:35260 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant:

Coffea

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Household products:

Antimicrobial agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp80 97.5-99°	DFC
Charge	Not Available
Density	d1515 1.08	DFC
Experimental logP	2.67	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 81.34%; H 5.12%; O 13.54%	DFC
Melting Point	<-18 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-014i-9700000000-e2e60a740f22f28eaf54	2014-09-20	View Spectrum
GC-MS	Benzofuran, non-derivatized, GC-MS Spectrum	splash10-014i-9500000000-3d2e5f26beb578276710	Spectrum
GC-MS	Benzofuran, non-derivatized, GC-MS Spectrum	splash10-014i-9500000000-3d2e5f26beb578276710	Spectrum
Predicted GC-MS	Benzofuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-efdcea5ed8b525799ec0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-bb3695060acd0d637949	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-7900000000-9b6327284d187ad5caac	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-20b4b4e88a2b2a09c04e	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-f6b69baead38b400da70	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9600000000-9853e0fb4ec328aab100	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-86dbc8125a6459f35443	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-86dbc8125a6459f35443	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0900000000-86dbc8125a6459f35443	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1900000000-2c459a5a01556d862777	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-d4accbc7d32bf7e04587	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000l-9000000000-5c6f3768e856876b51ef	2021-09-24	View Spectrum