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2,2,3,3-Tetrafluoro-1-propanol

PubChem CID
6441
Structure
2,2,3,3-Tetrafluoro-1-propanol_small.png
2,2,3,3-Tetrafluoro-1-propanol_3D_Structure.png
Molecular Formula
Synonyms
  • 2,2,3,3-Tetrafluoro-1-propanol
  • 76-37-9
  • 2,2,3,3-Tetrafluoropropan-1-ol
  • 2,2,3,3-TETRAFLUOROPROPANOL
  • 1H,1H,3H-Tetrafluoro-1-propanol
Molecular Weight
132.06 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2,2,3,3-Tetrafluoro-1-propanol.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2,3,3-tetrafluoropropan-1-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C3H4F4O/c4-2(5)3(6,7)1-8/h2,8H,1H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

NBUKAOOFKZFCGD-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C(C(C(F)F)(F)F)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C3H4F4O
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

76-37-9

2.3.2 European Community (EC) Number

2.3.3 UNII

2.3.4 DSSTox Substance ID

2.3.5 Nikkaji Number

2.3.6 NSC Number

2.3.7 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

2,2,3,3-tetrafluoro-1-propanol

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
132.06 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
132.01982740 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
132.01982740 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
20.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
8
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
71.7
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)

3.2 Experimental Properties

3.2.1 Dissociation Constants

3.2.2 Kovats Retention Index

Standard non-polar
636 , 640 , 651

3.3 SpringerMaterials Properties

3.4 Chemical Classes

3.4.1 PFAS

PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
S100 | PFASREACH | List of PFAS identified in REACH 2019 | DOI:10.5281/zenodo.7426856
PFAS -> Other/unspecified
S89 | PRORISKPFAS | List of PFAS Compiled from NORMAN SusDat | DOI:10.5281/zenodo.5769582
S14 | KEMIPFAS | PFAS Highly Fluorinated Substances List from KEMI | DOI:10.5281/zenodo.2621524

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Instrument Name
Varian A-60
Source of Sample
EASTMAN ORGANIC CHEMICALS, ROCHESTER, NEW YORK
Catalog Number
P7620 (PRACTICAL GRADE)
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

1 of 2
Source of Sample
Pierce Chemical Company, Rockford, Illinois
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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4.1.3 17O NMR Spectra

1 of 2
Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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2 of 2
Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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4.1.4 19F NMR Spectra

1 of 2
Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Thumbnail
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2 of 2
Instrument Name
Varian XL-100
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 4
View All
NIST Number
230057
Library
Main library
Total Peaks
61
m/z Top Peak
31
m/z 2nd Highest
82
m/z 3rd Highest
51
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2 of 4
View All
NIST Number
107982
Library
Replicate library
Total Peaks
56
m/z Top Peak
31
m/z 2nd Highest
82
m/z 3rd Highest
51
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4.3 IR Spectra

4.3.1 FTIR Spectra

1 of 2
Technique
CAPILLARY CELL: NEAT
Source of Sample
EASTMAN ORGANIC CHEMICALS, ROCHESTER, NEW YORK
Catalog Number
P7620 (PRACTICAL GRADE)
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Technique
Layer between KBr
Source of Sample
Riedel de Haen
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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4.3.2 ATR-IR Spectra

Source of Sample
Aldrich
Catalog Number
326275
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.3.3 Vapor Phase IR Spectra

1 of 2
Instrument Name
DIGILAB FTS-14
Technique
Vapor Phase
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
326275
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Use and Manufacturing

7.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
1-Propanol, 2,2,3,3-tetrafluoro-: ACTIVE

8 Safety and Hazards

8.1 Hazards Identification

8.1.1 GHS Classification

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

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

H302 (49.4%): Harmful if swallowed [Warning Acute toxicity, oral]

H319 (84.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H331 (80.1%): Toxic if inhaled [Danger Acute toxicity, inhalation]

H332 (18.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statement Codes

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P321, P330, P337+P317, P370+P378, P403+P233, P403+P235, 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 176 reports by companies from 11 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

Flam. Liq. 3 (100%)

Acute Tox. 4 (49.4%)

Eye Irrit. 2A (84.1%)

Acute Tox. 3 (80.1%)

Acute Tox. 4 (18.8%)

8.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: 1-Propanol, 2,2,3,3-tetrafluoro-
REACH Registered Substance
New Zealand EPA Inventory of Chemical Status
2,2,3,3-tetrafluoropropan-1-ol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

9 Toxicity

9.1 Toxicological Information

9.1.1 Acute Effects

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 Depositor-Supplied Patent Identifiers

11.2 WIPO PATENTSCOPE

11.3 Chemical Co-Occurrences in Patents

11.4 Chemical-Disease Co-Occurrences in Patents

11.5 Chemical-Gene Co-Occurrences in Patents

12 Biological Test Results

12.1 BioAssay Results

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

13.6 EPA TSCA and CDR Classification

13.7 PFAS and Fluorinated Organic Compounds in PubChem

13.8 EPA Substance Registry Services Tree

13.9 MolGenie Organic Chemistry Ontology

14 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
  2. 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/
  3. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  5. EPA Chemicals under the TSCA
    1-Propanol, 2,2,3,3-tetrafluoro-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  6. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  7. 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
    2,2,3,3-tetrafluoropropan-1-ol
    https://chem.echa.europa.eu/100.000.869
  8. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless 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#linking
  9. New Zealand Environmental Protection Authority (EPA)
    LICENSE
    This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.
    https://www.epa.govt.nz/about-this-site/general-copyright-statement/
  10. IUPAC Digitized pKa Dataset
    1-Propanol, 2,2,3,3-tetrafluoro-
    https://github.com/IUPAC/Dissociation-Constants
  11. Japan Chemical Substance Dictionary (Nikkaji)
  12. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    2,2,3,3-Tetrafluoro-1-propanol
    http://www.nist.gov/srd/nist1a.cfm
  13. SpectraBase
    2,2,3,3-Tetrafluoro-1-propanol
    https://spectrabase.com/spectrum/1poSmz345qC
    2,2,3,3-Tetrafluoro-1-propanol
    https://spectrabase.com/spectrum/FcefpLQjujz
    2,2,3,3-TETRAFLUORO-1-PROPANOL
    https://spectrabase.com/spectrum/9IhKsf769e5
    2,2,3,3-TETRAFLUORO-PROPAN-1-OL
    https://spectrabase.com/spectrum/EBm5FJExUFM
    2,2,3,3-tetrafluoro-1-propanol
    https://spectrabase.com/spectrum/9aHm1xEw0Nd
    2,2,3,3-TETRAFLUORO-1-PROPANOL
    https://spectrabase.com/spectrum/24j871YWghn
    2,2,3,3-TETRAFLUORO-PROPAN-1-OL
    https://spectrabase.com/spectrum/IZwfKxCZf5o
    2,2,3,3-TETRAFLUORO-PROPAN-1-OL
    https://spectrabase.com/spectrum/C2SnEzGAbvF
    2,2,3,3-TETRAFLUORO-1-PROPANOL
    https://spectrabase.com/spectrum/1NFDYR9kud8
    2,2,3,3-Tetrafluoro-1-propanol
    https://spectrabase.com/spectrum/Ew9q3IgHDDW
    1-PROPANOL, 2,2,3,3-TETRAFLUORO-,
    https://spectrabase.com/spectrum/ECOYS3vvhhZ
    2,2,3,3-Tetrafluoro-1-propanol
    https://spectrabase.com/spectrum/BMIxe9K5gWK
    2,2,3,3-Tetrafluoro-1-propanol
    https://spectrabase.com/spectrum/BFg4tlbVOBU
  14. 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/
  15. Springer Nature
  16. SpringerMaterials
  17. 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/
  18. Wikidata
    2,2,3,3-tetrafluoro-1-propanol
    https://www.wikidata.org/wiki/Q23978438
  19. PubChem
  20. 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
    2,2,3,3-tetrafluoro-1-propanol
    https://www.ncbi.nlm.nih.gov/mesh/67519792
  21. GHS Classification (UNECE)
  22. EPA Substance Registry Services
  23. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  24. PATENTSCOPE (WIPO)
CONTENTS