2,4,6-trichlorobenzoic acid

C7H3Cl3O2 — CID 5764

IUPAC2,4,6-trichlorobenzoic acid
SMILESO=C(O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C7H3Cl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
InChIKeyRAFFVQBMVYYTQS-UHFFFAOYSA-N
MW225.46 g/mol
LogP3.35
Rot. Bonds1

About 2,4,6-trichlorobenzoic acid

2,4,6-trichlorobenzoic acid (PubChem CID 5764) has the molecular formula C7H3Cl3O2 and a molecular weight of 225.46 g/mol. Its IUPAC name is 2,4,6-trichlorobenzoic acid.

Molecular Properties

Compound Name2,4,6-trichlorobenzoic acid
PubChem CID5764
Molecular FormulaC7H3Cl3O2
Molecular Weight225.46 g/mol
Exact Mass223.92
IUPAC Name2,4,6-trichlorobenzoic acid
SMILESO=C(O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C7H3Cl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
InChIKeyRAFFVQBMVYYTQS-UHFFFAOYSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-Chlorobenzoic Acid
CID 6318
2-Chlorobenzoic Acid
CID 8374
3-Chlorobenzoic Acid
CID 447
2,6-Dichlorobenzoic acid
CID 5758
3,5-Dichlorobenzoic acid
CID 5811
2,4-Dichlorobenzoic Acid
CID 5787
2,5-Dichlorobenzoic acid
CID 5784
2,3,6-Trichlorobenzoic acid
CID 5759
3,4-Dichlorobenzoic acid
CID 5817
2,3-Dichlorobenzoic acid
CID 5765
Sodium p-chlorobenzoate
CID 23691027
2,4-Dichlorobenzoyl peroxide
CID 61078

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichlorobenzoic acid?
The IUPAC name of 2,4,6-trichlorobenzoic acid (CID 5764) is 2,4,6-trichlorobenzoic acid.
What is the SMILES notation for 2,4,6-trichlorobenzoic acid?
The canonical SMILES for 2,4,6-trichlorobenzoic acid is O=C(O)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2,4,6-trichlorobenzoic acid?
The InChIKey is RAFFVQBMVYYTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12).
What are the key properties of 2,4,6-trichlorobenzoic acid?
2,4,6-trichlorobenzoic acid has a molecular weight of 225.46 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichlorobenzoic acid is sourced from PubChem (CID 5764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).