2,3,4,5-tetrachlorobenzoic acid

C7H2Cl4O2 — CID 5782

IUPAC2,3,4,5-tetrachlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H2Cl4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)
InChIKeyFUXMTEKFGUWSNC-UHFFFAOYSA-N
MW259.90 g/mol
LogP4.00
Rot. Bonds1

About 2,3,4,5-tetrachlorobenzoic acid

2,3,4,5-tetrachlorobenzoic acid (PubChem CID 5782) has the molecular formula C7H2Cl4O2 and a molecular weight of 259.90 g/mol. Its IUPAC name is 2,3,4,5-tetrachlorobenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachlorobenzoic acid
PubChem CID5782
Molecular FormulaC7H2Cl4O2
Molecular Weight259.90 g/mol
Exact Mass257.88
IUPAC Name2,3,4,5-tetrachlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H2Cl4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)
InChIKeyFUXMTEKFGUWSNC-UHFFFAOYSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.90
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachlorobenzoic acid?
The IUPAC name of 2,3,4,5-tetrachlorobenzoic acid (CID 5782) is 2,3,4,5-tetrachlorobenzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachlorobenzoic acid?
The canonical SMILES for 2,3,4,5-tetrachlorobenzoic acid is O=C(O)c1cc(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4,5-tetrachlorobenzoic acid?
The InChIKey is FUXMTEKFGUWSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13).
What are the key properties of 2,3,4,5-tetrachlorobenzoic acid?
2,3,4,5-tetrachlorobenzoic acid has a molecular weight of 259.90 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachlorobenzoic acid is sourced from PubChem (CID 5782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).