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2-(4-Chlorophenyl)-2-oxoethyl 2-methoxybenzoate

PubChem CID
585211
Structure
2-(4-Chlorophenyl)-2-oxoethyl 2-methoxybenzoate_small.png
2-(4-Chlorophenyl)-2-oxoethyl 2-methoxybenzoate_3D_Structure.png
2-(4-Chlorophenyl)-2-oxoethyl 2-methoxybenzoate__Crystal_Structure.png
Molecular Formula
Synonyms
  • 2-(4-Chlorophenyl)-2-oxoethyl 2-methoxybenzoate
  • Maybridge1_006132
  • Oprea1_084998
  • Oprea1_738149
  • CBDivE_003378
Molecular Weight
304.72 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
2-(4-Chlorophenyl)-2-oxoethyl 2-methoxybenzoate.png

1.2 3D Conformer

1.3 Crystal Structures

1 of 2
View All
CCDC Number
Crystal Structure Data
Crystal Structure Depiction
Crystal Structure Depiction

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-(4-chlorophenyl)-2-oxoethyl] 2-methoxybenzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C16H13ClO4/c1-20-15-5-3-2-4-13(15)16(19)21-10-14(18)11-6-8-12(17)9-7-11/h2-9H,10H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

COC1=CC=CC=C1C(=O)OCC(=O)C2=CC=C(C=C2)Cl
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C16H13ClO4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
304.72 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
4.1
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
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
304.0502366 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
304.0502366 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
52.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
363
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 1H NMR Spectra

Instrument Name
Varian CFT-20
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
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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.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 2
NIST Number
272296
Library
Main library
Total Peaks
139
m/z Top Peak
135
m/z 2nd Highest
139
m/z 3rd Highest
77
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2 of 2
Source of Spectrum
AD-0-2532-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.3 IR Spectra

4.3.1 FTIR Spectra

Technique
FILM (CAST FROM CHCl3)
Source of Sample
MAYBRIDGE CHEMICAL COMPANY LTD., NORTH CORNWALL, ENGLAND
Catalog Number
RDR 1628
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Chemical Co-Occurrences in Literature

8 Biological Test Results

8.1 BioAssay Results

9 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. The Cambridge Structural Database
  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
    2-(4-Chlorophenyl)-2-oxoethyl 2-methoxybenzoate
    http://www.nist.gov/srd/nist1a.cfm
  4. SpectraBase
    2-(4-Chlorophenyl)-2-oxoethyl 2-methoxybenzoate
    https://spectrabase.com/spectrum/KvzLInSBNfN
    4'-CHLORO-2-HYDROXYACETOPHENONE, o-ANISATE
    https://spectrabase.com/spectrum/5GNx2w2fYEy
    4'-chloro-2-hydroxyacetophenone, o-anisate
    https://spectrabase.com/spectrum/BHtvXBQMzzb
    4'-CHLORO-2-HYDROXYACETOPHENONE, o-ANISATE
    https://spectrabase.com/spectrum/EC8rdiNkReY
  5. PubChem
CONTENTS