3,4,6-trichlorophthalic acid

C8H3Cl3O4 — CID 11119134

IUPAC3,4,6-trichlorophthalic acid
SMILESO=C(O)c1c(Cl)cc(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C8H3Cl3O4/c9-2-1-3(10)6(11)5(8(14)15)4(2)7(12)13/h1H,(H,12,13)(H,14,15)
InChIKeyDCACTBQREATMLX-UHFFFAOYSA-N
MW269.47 g/mol
LogP3.04
Rot. Bonds2

About 3,4,6-trichlorophthalic acid

3,4,6-trichlorophthalic acid (PubChem CID 11119134) has the molecular formula C8H3Cl3O4 and a molecular weight of 269.47 g/mol. Its IUPAC name is 3,4,6-trichlorophthalic acid.

Molecular Properties

Compound Name3,4,6-trichlorophthalic acid
PubChem CID11119134
Molecular FormulaC8H3Cl3O4
Molecular Weight269.47 g/mol
Exact Mass267.91
IUPAC Name3,4,6-trichlorophthalic acid
SMILESO=C(O)c1c(Cl)cc(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C8H3Cl3O4/c9-2-1-3(10)6(11)5(8(14)15)4(2)7(12)13/h1H,(H,12,13)(H,14,15)
InChIKeyDCACTBQREATMLX-UHFFFAOYSA-N
XLogP3.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3,4,6-trichlorophthalic acid?
The IUPAC name of 3,4,6-trichlorophthalic acid (CID 11119134) is 3,4,6-trichlorophthalic acid.
What is the SMILES notation for 3,4,6-trichlorophthalic acid?
The canonical SMILES for 3,4,6-trichlorophthalic acid is O=C(O)c1c(Cl)cc(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 3,4,6-trichlorophthalic acid?
The InChIKey is DCACTBQREATMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl3O4/c9-2-1-3(10)6(11)5(8(14)15)4(2)7(12)13/h1H,(H,12,13)(H,14,15).
What are the key properties of 3,4,6-trichlorophthalic acid?
3,4,6-trichlorophthalic acid has a molecular weight of 269.47 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichlorophthalic acid is sourced from PubChem (CID 11119134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).