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1,1-Dibromo-3,3,3-trifluoroacetone

PubChem CID
550523
Structure
1,1-Dibromo-3,3,3-trifluoroacetone_small.png
1,1-Dibromo-3,3,3-trifluoroacetone_3D_Structure.png
Molecular Formula
Synonyms
  • 1,1-Dibromo-3,3,3-trifluoroacetone
  • 431-67-4
  • 3,3-dibromo-1,1,1-trifluoropropan-2-one
  • 3,3-Dibromo-1,1,1-trifluoroacetone
  • MFCD00041362
Molecular Weight
269.84 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,1-Dibromo-3,3,3-trifluoroacetone.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,3-dibromo-1,1,1-trifluoropropan-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C3HBr2F3O/c4-2(5)1(9)3(6,7)8/h2H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C(C(=O)C(F)(F)F)(Br)Br
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C3HBr2F3O
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

431-67-4

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 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
269.84 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
269.83257 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
267.83462 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
17.1Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
9
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
119
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

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
343714
Library
Main library
Total Peaks
56
m/z Top Peak
201
m/z 2nd Highest
69
m/z 3rd Highest
199
Thumbnail
Thumbnail
2 of 2
NIST Number
283654
Library
Replicate library
Total Peaks
39
m/z Top Peak
69
m/z 2nd Highest
201
m/z 3rd Highest
173
Thumbnail
Thumbnail

6 Chemical Vendors

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements

H290 (18.2%): May be corrosive to metals [Warning Corrosive to Metals]

H302 (18.2%): Harmful if swallowed [Warning Acute toxicity, oral]

H312 (18.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]

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

H318 (18.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

H332 (18.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statement Codes

P234, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P390, P405, P406, 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 11 reports by companies from 5 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.

7.1.2 Hazard Classes and Categories

Met. Corr. 1 (18.2%)

Acute Tox. 4 (18.2%)

Acute Tox. 4 (18.2%)

Skin Corr. 1B (100%)

Eye Dam. 1 (18.2%)

Acute Tox. 4 (18.2%)

8 Associated Disorders and Diseases

9 Literature

9.1 Consolidated References

9.2 Springer Nature References

9.3 Thieme References

9.4 Chemical Co-Occurrences in Literature

9.5 Chemical-Gene Co-Occurrences in Literature

10 Patents

10.1 Depositor-Supplied Patent Identifiers

10.2 WIPO PATENTSCOPE

10.3 Chemical Co-Occurrences in Patents

10.4 Chemical-Disease Co-Occurrences in Patents

10.5 Chemical-Gene Co-Occurrences in Patents

11 Classification

11.1 UN GHS Classification

11.2 EPA DSSTox Classification

11.3 PFAS and Fluorinated Organic Compounds in PubChem

11.4 MolGenie Organic Chemistry Ontology

12 Information Sources

  1. EPA DSSTox
    1,1-Dibromo-3,3,3-trifluoroacetone
    https://comptox.epa.gov/dashboard/DTXSID00338658
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  2. 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
  3. IUPAC Digitized pKa Dataset
    propanone, 1,1-dibromo-3,3,3-trifluoro-
    https://github.com/IUPAC/Dissociation-Constants
  4. Japan Chemical Substance Dictionary (Nikkaji)
  5. 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
    1,1-Dibromo-3,3,3-trifluoroacetone
    http://www.nist.gov/srd/nist1a.cfm
  6. Springer Nature
  7. Therapeutic Target Database (TTD)
  8. 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/
  9. Wikidata
    1,1-Dibromo-3,3,3-trifluoroacetone
    https://www.wikidata.org/wiki/Q72465189
  10. PubChem
  11. GHS Classification (UNECE)
  12. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  13. PATENTSCOPE (WIPO)
CONTENTS