2-(2,4,5-trichlorophenoxy)acetate

C8H4Cl3O3- — CID 5257909

IUPAC2-(2,4,5-trichlorophenoxy)acetate
SMILESO=C([O-])COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1
InChIKeySMYMJHWAQXWPDB-UHFFFAOYSA-M
MW254.48 g/mol
LogP1.78
Rot. Bonds3

About 2-(2,4,5-trichlorophenoxy)acetate

2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 5257909) has the molecular formula C8H4Cl3O3- and a molecular weight of 254.48 g/mol. Its IUPAC name is 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Name2-(2,4,5-trichlorophenoxy)acetate
PubChem CID5257909
Molecular FormulaC8H4Cl3O3-
Molecular Weight254.48 g/mol
Exact Mass252.92
IUPAC Name2-(2,4,5-trichlorophenoxy)acetate
SMILESO=C([O-])COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1
InChIKeySMYMJHWAQXWPDB-UHFFFAOYSA-M
XLogP1.78
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.48
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of 2-(2,4,5-trichlorophenoxy)acetate (CID 5257909) is 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for 2-(2,4,5-trichlorophenoxy)acetate is O=C([O-])COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is SMYMJHWAQXWPDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1.
What are the key properties of 2-(2,4,5-trichlorophenoxy)acetate?
2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 254.48 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 5257909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).