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1-(4-((4-Chlorobenzyl)oxy)phenyl)ethanone

PubChem CID
580653
Structure
1-(4-((4-Chlorobenzyl)oxy)phenyl)ethanone_small.png
1-(4-((4-Chlorobenzyl)oxy)phenyl)ethanone_3D_Structure.png
Molecular Formula
Synonyms
  • 1-{4-[(4-chlorobenzyl)oxy]phenyl}ethanone
  • 61035-74-3
  • 1-[4-[(4-chlorophenyl)methoxy]phenyl]ethanone
  • 1-(4-((4-Chlorobenzyl)oxy)phenyl)ethanone
  • 1-(4-[(4-Chlorobenzyl)oxy]phenyl)ethanone
Molecular Weight
260.71 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(4-((4-Chlorobenzyl)oxy)phenyl)ethanone.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-[(4-chlorophenyl)methoxy]phenyl]ethanone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C15H13ClO2/c1-11(17)13-4-8-15(9-5-13)18-10-12-2-6-14(16)7-3-12/h2-9H,10H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CC(=O)C1=CC=C(C=C1)OCC2=CC=C(C=C2)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H13ClO2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

61035-74-3

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 Pharos Ligand ID

2.3.6 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
260.71 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.7
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
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
260.0604073 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
260.0604073 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
26.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
264
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 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
258320
Library
Main library
Total Peaks
144
m/z Top Peak
125
m/z 2nd Highest
127
m/z 3rd Highest
89
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
AD-0-2532-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 ChEMBL Target Tree

10.2 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
    1-{4-[(4-chlorobenzyl)oxy]phenyl}ethanone
    https://comptox.epa.gov/dashboard/DTXSID10342307
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. 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
    Ethanone, 1-[4-(4-chlorobenzyloxy)phenyl]-
    http://www.nist.gov/srd/nist1a.cfm
  5. SpectraBase
    1-(4-[(4-Chlorobenzyl)oxy]phenyl)ethanone
    https://spectrabase.com/spectrum/8Zfgb6s6eZ0
  6. Pharos
    LICENSE
    Data accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.
    https://pharos.nih.gov/about
    1-(4-((4-Chlorobenzyl)oxy)phenyl)ethanone
    https://pharos.nih.gov/ligands/ZBDM7QBLK61F
  7. Springer Nature
  8. Wikidata
    1-{4-[(4-chlorobenzyl)oxy]phenyl}ethanone
    https://www.wikidata.org/wiki/Q82113011
  9. PubChem
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  11. PATENTSCOPE (WIPO)
CONTENTS