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Acetamide, N-(4-bromophenyl)-2,2-dichloro-

PubChem CID
532122
Structure
Acetamide, N-(4-bromophenyl)-2,2-dichloro-_small.png
Acetamide, N-(4-bromophenyl)-2,2-dichloro-_3D_Structure.png
Molecular Formula
Synonyms
  • Acetamide, N-(4-bromophenyl)-2,2-dichloro-
  • N-(4-bromophenyl)-2,2-dichloroacetamide
  • 17102-23-7
  • DTXSID50336306
  • CHEMBL1240999
Molecular Weight
282.95 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Acetamide, N-(4-bromophenyl)-2,2-dichloro-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(4-bromophenyl)-2,2-dichloroacetamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C8H6BrCl2NO/c9-5-1-3-6(4-2-5)12-8(13)7(10)11/h1-4,7H,(H,12,13)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC(=CC=C1NC(=O)C(Cl)Cl)Br
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C8H6BrCl2NO
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

17102-23-7

2.3.2 ChEMBL ID

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
282.95 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
3.6
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
1
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
280.90098 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
280.90098 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
29.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
181
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 Kovats Retention Index

Semi-standard non-polar
1800

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Instrument Name
Varian CFT-20
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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4.1.2 13C NMR Spectra

Source of Sample
Maybridge Chemical Company Ltd., North Cornwall, England
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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4.2 Mass Spectrometry

4.2.1 GC-MS

NIST Number
307301
Library
Main library
Total Peaks
106
m/z Top Peak
200
m/z 2nd Highest
198
m/z 3rd Highest
283
Thumbnail
Thumbnail

4.3 UV Spectra

4.3.1 UV-VIS Spectra

Copyright
Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.4 IR Spectra

4.4.1 FTIR Spectra

Technique
KBr WAFER
Source of Sample
MAYBRIDGE CHEMICAL COMPANY LTD., NORTH CORNWALL, ENGLAND
Catalog Number
RDR 2141
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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6 Chemical Vendors

7 Literature

7.1 Consolidated References

8 Patents

8.1 WIPO PATENTSCOPE

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. EPA DSSTox
    Acetamide, N-(4-bromophenyl)-2,2-dichloro-
    https://comptox.epa.gov/dashboard/DTXSID50336306
  3. 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
    Acetamide, N-(4-bromophenyl)-2,2-dichloro-
    http://www.nist.gov/srd/nist1a.cfm
  4. SpectraBase
    4'-BROMO-2,2-DICHLOROACETANILIDE
    https://spectrabase.com/spectrum/HRcYQ0HOiEq
    4'-bromo-2,2-dichloroacetanilide
    https://spectrabase.com/spectrum/JAoqTeRMn1g
    4'-BROMO-2,2-DICHLOROACETANILIDE
    https://spectrabase.com/spectrum/2W2nWegaDVj
    4'-bromo-2,2-dichloroacetanilide
    https://spectrabase.com/spectrum/JMb4Fq0GvPA
  5. Wikidata
    Acetamide, N-(4-bromophenyl)-2,2-dichloro-
    https://www.wikidata.org/wiki/Q82103312
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  8. PATENTSCOPE (WIPO)
CONTENTS