2,3,4-trichlorobenzenecarboperoxoic acid

C7H3Cl3O3 — CID 140980172

IUPAC2,3,4-trichlorobenzenecarboperoxoic acid
SMILESO=C(OO)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H3Cl3O3/c8-4-2-1-3(7(11)13-12)5(9)6(4)10/h1-2,12H
InChIKeyLPDCCJNPKJCPPR-UHFFFAOYSA-N
MW241.46 g/mol
LogP3.28
Rot. Bonds1

About 2,3,4-trichlorobenzenecarboperoxoic acid

2,3,4-trichlorobenzenecarboperoxoic acid (PubChem CID 140980172) has the molecular formula C7H3Cl3O3 and a molecular weight of 241.46 g/mol. Its IUPAC name is 2,3,4-trichlorobenzenecarboperoxoic acid.

Molecular Properties

Compound Name2,3,4-trichlorobenzenecarboperoxoic acid
PubChem CID140980172
Molecular FormulaC7H3Cl3O3
Molecular Weight241.46 g/mol
Exact Mass239.91
IUPAC Name2,3,4-trichlorobenzenecarboperoxoic acid
SMILESO=C(OO)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H3Cl3O3/c8-4-2-1-3(7(11)13-12)5(9)6(4)10/h1-2,12H
InChIKeyLPDCCJNPKJCPPR-UHFFFAOYSA-N
XLogP3.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

dichloro 2,3-dichlorobenzene-1,4-dicarboxylate
CID 18426984
2-chlorobenzenecarboperoxoic acid;hydrogen peroxide
CID 157104881
sodium;hydride;2,3,4-trichlorobenzoic acid
CID 174433618
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947
(2,3-dichlorobenzoyl) 2,3-dichlorobenzoate
CID 20714991
(2,3-dichlorophenyl) 2,3-dichlorobenzoate
CID 68641846
2,3,4-trifluorobenzenecarboperoxoic acid
CID 87231779
benzene;ruthenium;1,2,3,4-tetrachlorobenzene
CID 173000636
tert-butyl 2,3-dichloro-4-hydroxybenzoate
CID 69417819
[(E)-2-chloro-1-(2,3,4-trichlorophenyl)ethenyl] dimethyl phosphate
CID 6445633
methyl (Z)-4-hydroxy-2-oxo-4-(2,3,4-trichlorophenyl)but-3-enoate
CID 82550960

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trichlorobenzenecarboperoxoic acid?
The IUPAC name of 2,3,4-trichlorobenzenecarboperoxoic acid (CID 140980172) is 2,3,4-trichlorobenzenecarboperoxoic acid.
What is the SMILES notation for 2,3,4-trichlorobenzenecarboperoxoic acid?
The canonical SMILES for 2,3,4-trichlorobenzenecarboperoxoic acid is O=C(OO)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4-trichlorobenzenecarboperoxoic acid?
The InChIKey is LPDCCJNPKJCPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl3O3/c8-4-2-1-3(7(11)13-12)5(9)6(4)10/h1-2,12H.
What are the key properties of 2,3,4-trichlorobenzenecarboperoxoic acid?
2,3,4-trichlorobenzenecarboperoxoic acid has a molecular weight of 241.46 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trichlorobenzenecarboperoxoic acid is sourced from PubChem (CID 140980172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).