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2-octyl-4H-1,3,2-benzodioxaphosphorin-2-oxide

PubChem CID
178667
Structure
2-octyl-4H-1,3,2-benzodioxaphosphorin-2-oxide_small.png
2-octyl-4H-1,3,2-benzodioxaphosphorin-2-oxide_3D_Structure.png
Molecular Formula
Synonyms
  • 2-Octyl-4H-1,3,2-benzodioxaphosphorin 2-oxide
  • 142840-32-2
  • 2-octyl-4H-1,3,2-benzodioxaphosphorin-2-oxide
  • 4H-1,3,2-Benzodioxaphosphorin, 2-octyl-, 2-oxide
  • 2-octyl-4H-1,3,2lambda5-benzodioxaphosphinine 2-oxide
Molecular Weight
282.31 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-octyl-4H-1,3,2-benzodioxaphosphorin-2-oxide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-octyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C15H23O3P/c1-2-3-4-5-6-9-12-19(16)17-13-14-10-7-8-11-15(14)18-19/h7-8,10-11H,2-6,9,12-13H2,1H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

YTURVHUJFLMJCA-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCCCCCCCP1(=O)OCC2=CC=CC=C2O1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H23O3P
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

142840-32-2

2.3.2 Deprecated CAS

152948-51-1

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 2-octyl-4H-1,3,2-benzodioxaphosphorin-2-oxide
  • octyl-BDPO

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
282.31 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
4.3
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
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
282.13848159 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
282.13848159 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
35.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
306
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
1
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)

5 Chemical Vendors

6 Associated Disorders and Diseases

7 Literature

7.1 Consolidated References

7.2 NLM Curated PubMed Citations

7.3 Chemical Co-Occurrences in Literature

7.4 Chemical-Gene Co-Occurrences in Literature

7.5 Chemical-Disease Co-Occurrences in Literature

8 Interactions and Pathways

8.1 Chemical-Target Interactions

9 Classification

9.1 MeSH Tree

9.2 ChemIDplus

9.3 EPA DSSTox Classification

9.4 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    2-Octyl-2H,4H-1,3,2lambda~5~-benzodioxaphosphinin-2-one
    https://comptox.epa.gov/dashboard/DTXSID00931663
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. Comparative Toxicogenomics Database (CTD)
    LICENSE
    It is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.
    http://ctdbase.org/about/legal.jsp
    2-octyl-4H-1,3,2-benzodioxaphosphorin-2-oxide
    https://ctdbase.org/detail.go?type=chem&acc=C092561
  4. Japan Chemical Substance Dictionary (Nikkaji)
  5. Wikidata
    2-Octyl-2H,4H-1,3,2lambda~5~-benzodioxaphosphinin-2-one
    https://www.wikidata.org/wiki/Q82907240
  6. PubChem
  7. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
    2-octyl-4H-1,3,2-benzodioxaphosphorin-2-oxide
    https://www.ncbi.nlm.nih.gov/mesh/67092561
  8. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS