3,4,5-trichlorobenzoic acid

C7H3Cl3O2 — CID 5812

IUPAC3,4,5-trichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C7H3Cl3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
InChIKeyICUICNRYLHKQGS-UHFFFAOYSA-N
MW225.46 g/mol
LogP3.35
Rot. Bonds1

About 3,4,5-trichlorobenzoic acid

3,4,5-trichlorobenzoic acid (PubChem CID 5812) has the molecular formula C7H3Cl3O2 and a molecular weight of 225.46 g/mol. Its IUPAC name is 3,4,5-trichlorobenzoic acid.

Molecular Properties

Compound Name3,4,5-trichlorobenzoic acid
PubChem CID5812
Molecular FormulaC7H3Cl3O2
Molecular Weight225.46 g/mol
Exact Mass223.92
IUPAC Name3,4,5-trichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C7H3Cl3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
InChIKeyICUICNRYLHKQGS-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trichlorobenzoic acid?
The IUPAC name of 3,4,5-trichlorobenzoic acid (CID 5812) is 3,4,5-trichlorobenzoic acid.
What is the SMILES notation for 3,4,5-trichlorobenzoic acid?
The canonical SMILES for 3,4,5-trichlorobenzoic acid is O=C(O)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 3,4,5-trichlorobenzoic acid?
The InChIKey is ICUICNRYLHKQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12).
What are the key properties of 3,4,5-trichlorobenzoic acid?
3,4,5-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 3,4,5-trichlorobenzoic acid is sourced from PubChem (CID 5812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).