2,4,6-trichlorobenzoic acid;2,4,6-trichlorobenzoyl chloride

C14H5Cl7O3 — CID 161186868

IUPAC2,4,6-trichlorobenzoic acid;2,4,6-trichlorobenzoyl chloride
SMILESO=C(Cl)c1c(Cl)cc(Cl)cc1Cl.O=C(O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C7H2Cl4O.C7H3Cl3O2/c2*8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H;1-2H,(H,11,12)
InChIKeyUTESLTNNHLTJAQ-UHFFFAOYSA-N
MW469.36 g/mol
LogP7.37
Rot. Bonds2

About 2,4,6-trichlorobenzoic acid;2,4,6-trichlorobenzoyl chloride

2,4,6-trichlorobenzoic acid;2,4,6-trichlorobenzoyl chloride (PubChem CID 161186868) has the molecular formula C14H5Cl7O3 and a molecular weight of 469.36 g/mol. Its IUPAC name is 2,4,6-trichlorobenzoic acid;2,4,6-trichlorobenzoyl chloride.

Molecular Properties

Compound Name2,4,6-trichlorobenzoic acid;2,4,6-trichlorobenzoyl chloride
PubChem CID161186868
Molecular FormulaC14H5Cl7O3
Molecular Weight469.36 g/mol
Exact Mass465.81
IUPAC Name2,4,6-trichlorobenzoic acid;2,4,6-trichlorobenzoyl chloride
SMILESO=C(Cl)c1c(Cl)cc(Cl)cc1Cl.O=C(O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C7H2Cl4O.C7H3Cl3O2/c2*8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H;1-2H,(H,11,12)
InChIKeyUTESLTNNHLTJAQ-UHFFFAOYSA-N
XLogP7.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.36
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Chlorobenzoic Acid
CID 6318
2-Chlorobenzoic Acid
CID 8374
3,5-Dichlorobenzoic acid
CID 5811
2,6-Dichlorobenzoic acid
CID 5758
2,4-Dichlorobenzoic Acid
CID 5787
2,4-Dichlorobenzoyl peroxide
CID 61078
2,3,4,5-Tetrachlorobenzoic Acid
CID 5782
2,4,6-Trichlorobenzoic acid
CID 5764
3,5-Dichloro-4-methylbenzoic acid
CID 18533234
2,4-Dichloro-5-fluorobenzoic acid
CID 688138
2-Chloro-6-fluorobenzoic acid
CID 67947
2-Chloro-5-methylbenzoic Acid
CID 240430

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichlorobenzoic acid;2,4,6-trichlorobenzoyl chloride?
The IUPAC name of 2,4,6-trichlorobenzoic acid;2,4,6-trichlorobenzoyl chloride (CID 161186868) is 2,4,6-trichlorobenzoic acid;2,4,6-trichlorobenzoyl chloride.
What is the SMILES notation for 2,4,6-trichlorobenzoic acid;2,4,6-trichlorobenzoyl chloride?
The canonical SMILES for 2,4,6-trichlorobenzoic acid;2,4,6-trichlorobenzoyl chloride is O=C(Cl)c1c(Cl)cc(Cl)cc1Cl.O=C(O)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2,4,6-trichlorobenzoic acid;2,4,6-trichlorobenzoyl chloride?
The InChIKey is UTESLTNNHLTJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl4O.C7H3Cl3O2/c2*8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H;1-2H,(H,11,12).
What are the key properties of 2,4,6-trichlorobenzoic acid;2,4,6-trichlorobenzoyl chloride?
2,4,6-trichlorobenzoic acid;2,4,6-trichlorobenzoyl chloride has a molecular weight of 469.36 g/mol, XLogP of 7.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichlorobenzoic acid;2,4,6-trichlorobenzoyl chloride is sourced from PubChem (CID 161186868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).