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Vanadium(V) oxytrifluoride

PubChem CID
123322
Structure
Vanadium(V) oxytrifluoride_small.png
Molecular Formula
Synonyms
  • 13709-31-4
  • Trifluorooxovanadium
  • Vanadium oxytrifluoride
  • Vanadium(V) trifluoride oxide
  • Vanadyl trifluoride
Molecular Weight
126.960 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18
Description
Vanadium(V) oxytrifluoride is a chemical compound of vanadium, oxygen, and fluorine. It is used for the oxidative coupling of phenolic rings in organic synthesis. Vanadium is a transition metal with the chemical symbol V and atomic number 23. The element usually combines with other elements such as oxygen, sodium, sulfur, or chloride, and occurs naturally in about 65 different minerals and in fossil fuel deposits. Vanadium is found in many organisms, and is used by some life forms as an active center of enzymes. (L837, L838, L850)
L837: ATSDR - Agency for Toxic Substances and Disease Registry (1992). Toxicological profile for vanadium. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). http://www.atsdr.cdc.gov/toxprofiles/tp58.html
L838: Wikipedia. Vanadium. Last Updated 9 June 2009. http://en.wikipedia.org/wiki/Vanadium
L850: Wikipedia. Vanadium(V) oxytrifluoride. Last Updated 29 May 2009. http://en.wikipedia.org/wiki/Vanadium(V)_oxytrifluoride

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Vanadium(V) oxytrifluoride.png

1.2 3D Status

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

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

oxovanadium;trihydrofluoride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/3FH.O.V/h3*1H;;
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

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

2.1.4 SMILES

O=[V].F.F.F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

F3H3OV
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

13709-31-4

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 Wikidata

2.3.5 Wikipedia

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • vanadium oxytrifluoride
  • vanadium(V) oxytrifluoride
  • VOF3 cpd

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
126.960 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
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
126.957557 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
126.957557 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
17.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
5
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
6.9
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
4
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Pharmacology and Biochemistry

6.1 Metabolism / Metabolites

Vanadium is absorbed mainly via inhalation, though small amounts can be absorbed through the skin and gastrointestional tract. It is rapidly distributed in the plasma, mainly to the kidney, liver, lungs, heart, bone, where it tends to accumulate. With the help of cytochrome P-450 enzymes, it can interconvert between its two oxidation states, vanadyl (V+4) and vanadate (V+5). Both states of vanadium can reversibly bind to transferrin protein in the blood and then be taken up into erythrocytes. Vanadium is excreted mainly in the urine. (L837)
L837: ATSDR - Agency for Toxic Substances and Disease Registry (1992). Toxicological profile for vanadium. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). http://www.atsdr.cdc.gov/toxprofiles/tp58.html

7 Use and Manufacturing

7.1 Uses

Vanadium(V) oxytrifluoride is used for the oxidative coupling of phenolic rings in organic synthesis. (L850)
L850: Wikipedia. Vanadium(V) oxytrifluoride. Last Updated 29 May 2009. http://en.wikipedia.org/wiki/Vanadium(V)_oxytrifluoride

8 Safety and Hazards

8.1 Hazards Identification

8.1.1 GHS Classification

Pictogram(s)
Corrosive
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements

H301 (11.6%): Toxic if swallowed [Danger Acute toxicity, oral]

H302 (88.4%): Harmful if swallowed [Warning Acute toxicity, oral]

H311 (11.6%): Toxic in contact with skin [Danger Acute toxicity, dermal]

H312 (88.4%): Harmful in contact with skin [Warning Acute toxicity, dermal]

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

H318 (88.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

H332 (88.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statement Codes

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P362+P364, P363, P405, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

8.1.2 Hazard Classes and Categories

Acute Tox. 4 (88.4%)

Acute Tox. 4 (88.4%)

Skin Corr. 1B (100%)

Eye Dam. 1 (88.4%)

Acute Tox. 4 (88.4%)

9 Toxicity

9.1 Toxicological Information

9.1.1 Toxicity Summary

Vanadium damages alveolar macrophages by decreasing the macrophage membrane integrity, thus impairing the cells' phagocytotic ability and viability. The pentavalent form of vanadium, vanadate, is a potent inhibitor of the Ca+-ATPase and Na+,K+-ATPase of plasma membranes, which decreases intracellular ATP concentration. Vanadium is also believed to induce the production of reactive oxygen species. This may damage DNA and also cause oxidative stress, which can damage the reproductive system. Vanadium also inhibits protein tyrosine phosphatases, producing insulin-like effects. (L837, A247, A248, A249, A250, A251)
A247: Zhang Z, Huang C, Li J, Leonard SS, Lanciotti R, Butterworth L, Shi X: Vanadate-induced cell growth regulation and the role of reactive oxygen species. Arch Biochem Biophys. 2001 Aug 15;392(2):311-20. PMID:11488607
A248: Sakurai H: Vanadium distribution in rats and DNA cleavage by vanadyl complex: implication for vanadium toxicity and biological effects. Environ Health Perspect. 1994 Sep;102 Suppl 3:35-6. PMID:7843133
A249: Chandra AK, Ghosh R, Chatterjee A, Sarkar M: Effects of vanadate on male rat reproductive tract histology, oxidative stress markers and androgenic enzyme activities. J Inorg Biochem. 2007 Jun;101(6):944-56. Epub 2007 Mar 23. PMID:17475337
A250: Foller M, Sopjani M, Mahmud H, Lang F: Vanadate-induced suicidal erythrocyte death. Kidney Blood Press Res. 2008;31(2):87-93. doi: 10.1159/000119704. Epub 2008 Mar 5. PMID:18319605
A251: Wang J, Yuen VG, McNeill JH: Effect of vanadium on insulin sensitivity and appetite. Metabolism. 2001 Jun;50(6):667-73. PMID:11398143
L837: ATSDR - Agency for Toxic Substances and Disease Registry (1992). Toxicological profile for vanadium. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). http://www.atsdr.cdc.gov/toxprofiles/tp58.html

9.1.2 Carcinogen Classification

Carcinogen Classification
No indication of carcinogenicity to humans (not listed by IARC).

9.1.3 Health Effects

Breathing high levels of vanadium affects the lungs, throat, and eyes. Ingestion of vanadium may cause kidney and liver damage, birth defects, or death. (L837)
L837: ATSDR - Agency for Toxic Substances and Disease Registry (1992). Toxicological profile for vanadium. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). http://www.atsdr.cdc.gov/toxprofiles/tp58.html

9.1.4 Exposure Routes

Oral (L837) ; inhalation (L837) ; dermal (L837)
L837: ATSDR - Agency for Toxic Substances and Disease Registry (1992). Toxicological profile for vanadium. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). http://www.atsdr.cdc.gov/toxprofiles/tp58.html

9.1.5 Symptoms

Inhalation of vanadium causes lung irritation, coughing, wheezing, chest pain, runny nose, and a sore throat. (L837)
L837: ATSDR - Agency for Toxic Substances and Disease Registry (1992). Toxicological profile for vanadium. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). http://www.atsdr.cdc.gov/toxprofiles/tp58.html

9.1.6 Minimum Risk Level

Acute Inhalation: 0.0002 mg/m3 (L134) Intermediate Oral: 0.003 mg/kg/day (L134)
L134: ATSDR - Agency for Toxic Substances and Disease Registry (2001). Minimal Risk Levels (MRLs) for Hazardous Substances. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). http://www.atsdr.cdc.gov/mrls/

9.1.7 Treatment

EYES: irrigate opened eyes for several minutes under running water. INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice. SKIN: should be treated immediately by rinsing the affected parts in cold running water for at least 15 minutes, followed by thorough washing with soap and water. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. INHALATION: supply fresh air. If required provide artificial respiration.

10 Literature

10.1 Consolidated References

10.2 NLM Curated PubMed Citations

10.3 Springer Nature References

10.4 Thieme References

10.5 Chemical Co-Occurrences in Literature

10.6 Chemical-Gene Co-Occurrences in Literature

10.7 Chemical-Disease Co-Occurrences in Literature

11 Patents

11.1 WIPO PATENTSCOPE

11.2 Chemical Co-Occurrences in Patents

11.3 Chemical-Disease Co-Occurrences in Patents

11.4 Chemical-Gene Co-Occurrences in Patents

12 Interactions and Pathways

12.1 Chemical-Target Interactions

13 Classification

13.1 MeSH Tree

13.2 ChemIDplus

13.3 UN GHS Classification

13.4 NORMAN Suspect List Exchange Classification

13.5 EPA DSSTox Classification

14 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. European Chemicals Agency (ECHA)
    LICENSE
    Use 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-notice
  4. Springer Nature
  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. Toxin and Toxin Target Database (T3DB)
    LICENSE
    T3DB 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 (T3DB) and the original publication.
    http://www.t3db.ca/downloads
    Vanadium(V) oxytrifluoride
    http://www.t3db.ca/toxins/T3D1640
  7. Wikidata
    vanadium(V) oxytrifluoride
    https://www.wikidata.org/wiki/Q2617645
  8. Wikipedia
  9. PubChem
  10. 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
  11. GHS Classification (UNECE)
  12. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  13. PATENTSCOPE (WIPO)
CONTENTS