(2,4-Dichlorophenoxy)acetic acid, pentafluorobenzyl ester
PubChem CID
524778
Structure
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
Chemical Structure Depiction
(2,3,4,5,6-pentafluorophenyl)methyl 2-(2,4-dichlorophenoxy)acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
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)
PZSLTUFVPUDAQF-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
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)
C15H7Cl2F5O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
68704-50-7
Property Name
Property Value
Reference
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)
Standard non-polar
2083, 2089, 2081
Semi-standard non-polar
2089.8
Standard polar
2980, 2980, 3021
NIST Number
281667
Library
Main library
Total Peaks
73
m/z Top Peak
181
m/z 2nd Highest
175
m/z 3rd Highest
177
Thumbnail
NIST Number
293256
Library
Replicate library
Total Peaks
60
m/z Top Peak
181
m/z 2nd Highest
400
m/z 3rd Highest
175
Thumbnail
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- EPA DSSTox(2,4-Dichlorophenoxy)acetic acid, pentafluorobenzyl esterhttps://comptox.epa.gov/dashboard/DTXSID30335352
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law(2,4-Dichlorophenoxy)acetic acid, pentafluorobenzyl esterhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase2-(2,4-Dichlorophenoxy)acetic acid, pentafluorobenzyl esterhttps://spectrabase.com/spectrum/4rIhcYbgwqA2-(2,4-Dichloro-phenoxy)-acetic acid, pentafluoro-benzyl esterhttps://spectrabase.com/spectrum/2Lo7KVXFsGv
- Wikidata(2,4-Dichlorophenoxy)acetic acid, pentafluorobenzyl esterhttps://www.wikidata.org/wiki/Q82101679
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
CONTENTS