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Bromodifluoromethyl phenyl sulfide

PubChem CID
11322389
Structure
Bromodifluoromethyl phenyl sulfide_small.png
Bromodifluoromethyl phenyl sulfide_3D_Structure.png
Molecular Formula
Synonyms
  • bromodifluoromethyl phenyl sulfide
  • 78031-08-0
  • (bromodifluoromethyl)(phenyl)sulfane
  • [bromo(difluoro)methyl]sulfanylbenzene
  • Benzene, [(bromodifluoromethyl)thio]-
Molecular Weight
239.08 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-10-26
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Bromodifluoromethyl phenyl sulfide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[bromo(difluoro)methyl]sulfanylbenzene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C7H5BrF2S/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC=C(C=C1)SC(F)(F)Br
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C7H5BrF2S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

78031-08-0

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

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
239.08 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
4
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
3
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
237.92634 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
237.92634 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
25.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
124
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)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C 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
Bruker HX-90
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
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4.1.2 19F NMR Spectra

1 of 2
Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Instrument Name
Jeol FX-90
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail

4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 2
Source of Spectrum
U1-2011-5916-1
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
SI-3-234-1
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Thieme References

7.3 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

9 Classification

9.1 PFAS and Fluorinated Organic Compounds in PubChem

9.2 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. EPA DSSTox
    bromodifluoromethyl phenyl sulfide
    https://comptox.epa.gov/dashboard/DTXSID90462335
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. SpectraBase
    (ALPHA-BROMO-ALPHA,ALPHA-DIFLUOROMETHYLSULFANYL)-BENZENE
    https://spectrabase.com/spectrum/3leLUBnZlxT
    PHENYL DIFLUOROBROMOMETHYL SULPHIDE
    https://spectrabase.com/spectrum/4wr7NaoU68W
    (ALPHA-BROMO-ALPHA,ALPHA-DIFLUOROMETHYLSULFANYL)-BENZENE
    https://spectrabase.com/spectrum/I1XT7VzRNsm
    PHENYL DIFLUOROBROMOMETHYL SULPHIDE
    https://spectrabase.com/spectrum/DSvRcf7q9Dn
    Bromodifluoromethyl phenyl sulfide
    https://spectrabase.com/spectrum/IjavUrF3I2d
    [bromo(difluoro)methyl]sulfanylbenzene
    https://spectrabase.com/spectrum/8iG5siSdXPh
  4. 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/
  5. Wikidata
    bromodifluoromethyl phenyl sulfide
    https://www.wikidata.org/wiki/Q82286854
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  8. PATENTSCOPE (WIPO)
CONTENTS