2-(2,4,5-trichlorophenoxy)propanoic acid

C9H7Cl3O3 — CID 7158

IUPAC2-(2,4,5-trichlorophenoxy)propanoic acid
SMILESCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)
InChIKeyZLSWBLPERHFHIS-UHFFFAOYSA-N
MW269.51 g/mol
LogP3.50
Rot. Bonds3

About 2-(2,4,5-trichlorophenoxy)propanoic acid

2-(2,4,5-trichlorophenoxy)propanoic acid (PubChem CID 7158) has the molecular formula C9H7Cl3O3 and a molecular weight of 269.51 g/mol. Its IUPAC name is 2-(2,4,5-trichlorophenoxy)propanoic acid.

Molecular Properties

Compound Name2-(2,4,5-trichlorophenoxy)propanoic acid
PubChem CID7158
Molecular FormulaC9H7Cl3O3
Molecular Weight269.51 g/mol
Exact Mass267.95
IUPAC Name2-(2,4,5-trichlorophenoxy)propanoic acid
SMILESCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)
InChIKeyZLSWBLPERHFHIS-UHFFFAOYSA-N
XLogP3.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,4-Dichlorophenoxy)Acetic Acid
CID 1486
Trichlorophenoxyacetic acid
CID 1480
2,4-D-sodium
CID 23676704
2,4-D n-butyl ester
CID 7206
Erbon
CID 8686
Dichlorprop
CID 8427
2,4-D Isopropyl Ester
CID 7173
2,4,5-T-isobutyl
CID 21058
Dichlorprop-P
CID 119435
2,4,5-T Isooctyl ester
CID 518275
2,4,5-T Butoxyethyl ester
CID 17349
2-(4-(2,4-Dichlorophenoxy)phenoxy)propionic acid
CID 38687

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trichlorophenoxy)propanoic acid?
The IUPAC name of 2-(2,4,5-trichlorophenoxy)propanoic acid (CID 7158) is 2-(2,4,5-trichlorophenoxy)propanoic acid.
What is the SMILES notation for 2-(2,4,5-trichlorophenoxy)propanoic acid?
The canonical SMILES for 2-(2,4,5-trichlorophenoxy)propanoic acid is CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-(2,4,5-trichlorophenoxy)propanoic acid?
The InChIKey is ZLSWBLPERHFHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14).
What are the key properties of 2-(2,4,5-trichlorophenoxy)propanoic acid?
2-(2,4,5-trichlorophenoxy)propanoic acid has a molecular weight of 269.51 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trichlorophenoxy)propanoic acid is sourced from PubChem (CID 7158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).