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(2,4-Dichlorophenoxy)acetic acid, pentafluorobenzyl ester

PubChem CID
524778
Structure
(2,4-Dichlorophenoxy)acetic acid, pentafluorobenzyl ester_small.png
(2,4-Dichlorophenoxy)acetic acid, pentafluorobenzyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • (2,4-Dichlorophenoxy)acetic acid, pentafluorobenzyl ester
  • 2,4-Dichlorophenoxyacetic acid, pentafluorophenylmethyl ester
  • 2,4-D PFB ester
  • 68704-50-7
  • DTXSID30335352
Molecular Weight
401.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(2,4-Dichlorophenoxy)acetic acid, pentafluorobenzyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2,3,4,5,6-pentafluorophenyl)methyl 2-(2,4-dichlorophenoxy)acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C15H7Cl2F5O3/c16-6-1-2-9(8(17)3-6)24-5-10(23)25-4-7-11(18)13(20)15(22)14(21)12(7)19/h1-3H,4-5H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC(=C(C=C1Cl)Cl)OCC(=O)OCC2=C(C(=C(C(=C2F)F)F)F)F
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C15H7Cl2F5O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

68704-50-7

2.3.2 DSSTox Substance ID

2.3.3 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
401.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
5.1
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
8
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
399.9692403 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
399.9692403 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
35.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
445
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

Standard non-polar
2083, 2089, 2081
Semi-standard non-polar
2089.8
Standard polar
2980, 2980, 3021

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Instrument Name
Bruker AM-270
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 2
NIST Number
281667
Library
Main library
Total Peaks
73
m/z Top Peak
181
m/z 2nd Highest
175
m/z 3rd Highest
177
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2 of 2
NIST Number
293256
Library
Replicate library
Total Peaks
60
m/z Top Peak
181
m/z 2nd Highest
400
m/z 3rd Highest
175
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4.3 IR Spectra

4.3.1 FTIR Spectra

Instrument Name
Bruker IFS 88 C
Technique
KBr-Pellet
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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6 Chemical Vendors

7 Classification

7.1 PFAS and Fluorinated Organic Compounds in PubChem

8 Information Sources

  1. EPA DSSTox
    (2,4-Dichlorophenoxy)acetic acid, pentafluorobenzyl ester
    https://comptox.epa.gov/dashboard/DTXSID30335352
  2. 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-Dichlorophenoxy)acetic acid, pentafluorobenzyl ester
    http://www.nist.gov/srd/nist1a.cfm
  3. SpectraBase
    2-(2,4-Dichlorophenoxy)acetic acid, pentafluorobenzyl ester
    https://spectrabase.com/spectrum/4rIhcYbgwqA
    2-(2,4-Dichloro-phenoxy)-acetic acid, pentafluoro-benzyl ester
    https://spectrabase.com/spectrum/2Lo7KVXFsGv
  4. Wikidata
    (2,4-Dichlorophenoxy)acetic acid, pentafluorobenzyl ester
    https://www.wikidata.org/wiki/Q82101679
  5. PubChem
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