2,3,6-trichlorobenzaldehyde

C7H3Cl3O — CID 20781

IUPAC2,3,6-trichlorobenzaldehyde
SMILESO=Cc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C7H3Cl3O/c8-5-1-2-6(9)7(10)4(5)3-11/h1-3H
InChIKeyAURSMWWOMOVHBM-UHFFFAOYSA-N
MW209.46 g/mol
LogP3.46
Rot. Bonds1

About 2,3,6-trichlorobenzaldehyde

2,3,6-trichlorobenzaldehyde (PubChem CID 20781) has the molecular formula C7H3Cl3O and a molecular weight of 209.46 g/mol. Its IUPAC name is 2,3,6-trichlorobenzaldehyde.

Molecular Properties

Compound Name2,3,6-trichlorobenzaldehyde
PubChem CID20781
Molecular FormulaC7H3Cl3O
Molecular Weight209.46 g/mol
Exact Mass207.92
IUPAC Name2,3,6-trichlorobenzaldehyde
SMILESO=Cc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C7H3Cl3O/c8-5-1-2-6(9)7(10)4(5)3-11/h1-3H
InChIKeyAURSMWWOMOVHBM-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trichlorobenzaldehyde?
The IUPAC name of 2,3,6-trichlorobenzaldehyde (CID 20781) is 2,3,6-trichlorobenzaldehyde.
What is the SMILES notation for 2,3,6-trichlorobenzaldehyde?
The canonical SMILES for 2,3,6-trichlorobenzaldehyde is O=Cc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 2,3,6-trichlorobenzaldehyde?
The InChIKey is AURSMWWOMOVHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl3O/c8-5-1-2-6(9)7(10)4(5)3-11/h1-3H.
What are the key properties of 2,3,6-trichlorobenzaldehyde?
2,3,6-trichlorobenzaldehyde has a molecular weight of 209.46 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trichlorobenzaldehyde is sourced from PubChem (CID 20781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).