7H-benzocycloheptene
PubChem CID
637504
Structure
Molecular Formula
Synonyms
- 7H-benzocycloheptene
- 7H-benzo[7]annulene
- CHEBI:37518
- 7H-benzo(7)annulene
- 1,3,5-CYCLOHEPTATRIENE,3,4-BENZO
Molecular Weight
142.20 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2006-01-25
- Modify:2025-01-18
Description
7H-benzocycloheptene is a benzocycloheptene.
Chemical Structure Depiction
7H-benzo[7]annulene
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h2-9H,1H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
AATMCCVYMZDTCD-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C1C=CC2=CC=CC=C2C=C1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H10
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
142.20 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
142.078250319 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
142.078250319 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
156
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)
1D NMR Spectra
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)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=AATMCCVYMZDTCD-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/Benzocycloheptatrienehttps://commonchemistry.cas.org/detail?cas_rn=264-09-5
- EPA DSSToxBenzocycloheptatrienehttps://comptox.epa.gov/dashboard/DTXSID801314951CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- ChEBI7H-benzocycloheptenehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37518
- Metabolomics Workbench7H-benzocycloheptenehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=55607
- NMRShiftDB
- SpectraBase7H-BENZOCYCLOHEPTENEhttps://spectrabase.com/spectrum/3MOWp8rqWVh7H-Benzocycloheptenehttps://spectrabase.com/spectrum/KIVbAzUDnTS7H-BENZOCYCLOHEPTENEhttps://spectrabase.com/spectrum/KY9iYHfpbhe3,4-Benzo-1,3,5-cycloheptatrienehttps://spectrabase.com/spectrum/7WiYRjSOiuX
- Springer Nature
- Wikidata7H-benzocycloheptenehttps://www.wikidata.org/wiki/Q27117174
- 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/
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388669145https://pubchem.ncbi.nlm.nih.gov/substance/388669145
CONTENTS