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3-Ethoxy-4-[(3-methylbenzyl)oxy]benzoyl chloride

PubChem CID
46779725
Structure
3-Ethoxy-4-[(3-methylbenzyl)oxy]benzoyl chloride_small.png
3-Ethoxy-4-[(3-methylbenzyl)oxy]benzoyl chloride_3D_Structure.png
Molecular Formula
Synonyms
  • 3-ETHOXY-4-[(3-METHYLBENZYL)OXY]BENZOYL CHLORIDE
  • 1160251-19-3
  • 3-ethoxy-4-[(3-methylphenyl)methoxy]benzoyl chloride
  • 3-Ethoxy-4-((3-methylbenzyl)oxy)benzoyl chloride
  • MFCD12197976
Molecular Weight
304.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2010-07-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-Ethoxy-4-[(3-methylbenzyl)oxy]benzoyl chloride.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-ethoxy-4-[(3-methylphenyl)methoxy]benzoyl chloride
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C17H17ClO3/c1-3-20-16-10-14(17(18)19)7-8-15(16)21-11-13-6-4-5-12(2)9-13/h4-10H,3,11H2,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

KMLCXJRBYRXBTP-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCOC1=C(C=CC(=C1)C(=O)Cl)OCC2=CC=CC(=C2)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C17H17ClO3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
304.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
4.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
304.0866221 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
304.0866221 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
35.5 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
334
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2010.07.16)

5 Chemical Vendors

6 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    3-Ethoxy-4-[(3-methylphenyl)methoxy]benzoyl chloride
    https://commonchemistry.cas.org/detail?cas_rn=1160251-19-3
  2. EPA DSSTox
    3-Ethoxy-4-[(3-methylphenyl)methoxy]benzoyl chloride
    https://comptox.epa.gov/dashboard/DTXSID501217738
  3. PubChem
CONTENTS