4,7-Dimethylbenzofuran
PubChem CID
33109
Structure
Molecular Formula
Synonyms
- 4,7-DIMETHYLBENZOFURAN
- Benzofuran, 4,7-dimethyl-
- 28715-26-6
- 4,7-Dimethyl-1-benzofuran
- UNII-VZF5S5L4YY
Molecular Weight
146.19 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2024-12-06
Description
Benzofuran, 4,7-dimethyl- is a member of benzofurans.
Chemical Structure Depiction
4,7-dimethyl-1-benzofuran
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C10H10O/c1-7-3-4-8(2)10-9(7)5-6-11-10/h3-6H,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
PFXVPEGRXODMIQ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=C2C=COC2=C(C=C1)C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C10H10O
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
146.19 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
146.073164938 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
146.073164938 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
13.1Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
144
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Semi-standard non-polar
1220.4, 1240, 1218, 1220, 1214.4
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Membrane
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=PFXVPEGRXODMIQ-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/4,7-Dimethylbenzofuranhttps://commonchemistry.cas.org/detail?cas_rn=28715-26-6
- ChemIDplus4,7-Dimethylbenzofuranhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0028715266ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox4,7-Dimethylbenzofuranhttps://comptox.epa.gov/dashboard/DTXSID00182875CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice4,7-dimethylbenzofuranhttps://echa.europa.eu/substance-information/-/substanceinfo/100.044.698
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking4,7-DIMETHYLBENZOFURANhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/VZF5S5L4YY
- ChEBIBenzofuran, 4,7-dimethyl-https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89720
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citingBenzofuran, 4,7-dimethyl-http://www.hmdb.ca/metabolites/HMDB0059897
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database4,7-Dimethylbenzofuranhttp://www.knapsackfamily.com/knapsack_core/info.php?sname=C_ID&word=C00052152
- Natural Product Activity and Species Source (NPASS)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawBenzofuran, 4,7-dimethyl-http://www.nist.gov/srd/nist1a.cfm
- SpectraBaseBENZOFURAN, 4,7-DIMETHYL-https://spectrabase.com/spectrum/82VDviyzscjBenzofuran, 4,7-dimethyl-https://spectrabase.com/spectrum/B1YCaCSfDFo
- Springer Nature
- Wikidata4,7-dimethylbenzofuranhttps://www.wikidata.org/wiki/Q27161910
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389330668https://pubchem.ncbi.nlm.nih.gov/substance/389330668
CONTENTS