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Borate(1-), tetrafluoro-, hydrogen, compd. with 1,1'-oxybis(ethane) (1:1:1)

PubChem CID
16211330
Structure
Borate(1-), tetrafluoro-, hydrogen, compd. with 1,1'-oxybis(ethane) (1:1:1)_small.png
Molecular Formula
Synonyms
  • DTXSID30889901
  • HBF4 Et2O
  • HBF4.Et2O
  • SCHEMBL265707
  • JDQHPOVUCKSJFJ-UHFFFAOYSA-O
Molecular Weight
161.94 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-07-12
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Borate(1-), tetrafluoro-, hydrogen, compd. with 1,1'-oxybis(ethane) (1:1:1).png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element, MMFF94s unsupported atom valence, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethoxyethane;hydron;tetrafluoroborate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C4H10O.BF4/c1-3-5-4-2;2-1(3,4)5/h3-4H2,1-2H3;/q;-1/p+1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

JDQHPOVUCKSJFJ-UHFFFAOYSA-O
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

[H+].[B-](F)(F)(F)F.CCOCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C4H11BF4O
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 Deprecated CAS

2412586-40-2

2.3.3 DSSTox Substance ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
161.94 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
162.0839078 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
162.0839078 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
9.2 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
10
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
30.2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.07.16)

4 Spectral Information

4.1 IR Spectra

4.1.1 ATR-IR Spectra

Source of Sample
Aldrich
Catalog Number
400068
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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4.2 Raman Spectra

Catalog Number
176419
Copyright
Copyright © 2017-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2017-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Use and Manufacturing

7.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
Borate(1-), tetrafluoro-, hydrogen, compd. with 1,1'-oxybis[ethane] (1:1:1): ACTIVE

8 Literature

8.1 Consolidated References

8.2 Thieme References

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 Chemical Co-Occurrences in Patents

9.3 Chemical-Disease Co-Occurrences in Patents

10 Classification

10.1 EPA DSSTox Classification

10.2 EPA Substance Registry Services Tree

11 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The 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/
    Borate(1-), tetrafluoro-, hydrogen, compd. with 1,1′-oxybis[ethane] (1:1:1)
    https://commonchemistry.cas.org/detail?cas_rn=67969-82-8
  2. EPA Chemicals under the TSCA
    Borate(1-), tetrafluoro-, hydrogen, compd. with 1,1'-oxybis[ethane] (1:1:1)
    https://www.epa.gov/chemicals-under-tsca
  3. EPA DSSTox
    Borate(1-), tetrafluoro-, hydrogen, compd. with 1,1'-oxybis[ethane] (1:1:1)
    https://comptox.epa.gov/dashboard/DTXSID30889901
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. SpectraBase
    Tetrafluoroboric acid diethyl ether complex
    https://spectrabase.com/spectrum/5q0W2111VhW
    Tetrafluoroboric acid diethyl ether complex
    https://spectrabase.com/spectrum/uT1NAUHiFi
  5. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  6. Wikidata
    Borate(1-), tetrafluoro-, hydrogen, compd. with 1,1'-oxybis[ethane] (1:1:1)
    https://www.wikidata.org/wiki/Q82869627
  7. PubChem
  8. EPA Substance Registry Services
  9. NCBI
CONTENTS