2,3,4,6-tetrachloro-5-ethoxybenzaldehyde

C9H6Cl4O2 — CID 131857885

IUPAC2,3,4,6-tetrachloro-5-ethoxybenzaldehyde
SMILESCCOc1c(Cl)c(Cl)c(Cl)c(C=O)c1Cl
InChIInChI=1S/C9H6Cl4O2/c1-2-15-9-6(11)4(3-14)5(10)7(12)8(9)13/h3H,2H2,1H3
InChIKeyMTPPCFSYJCESRN-UHFFFAOYSA-N
MW287.96 g/mol
LogP4.51
Rot. Bonds3

About 2,3,4,6-tetrachloro-5-ethoxybenzaldehyde

2,3,4,6-tetrachloro-5-ethoxybenzaldehyde (PubChem CID 131857885) has the molecular formula C9H6Cl4O2 and a molecular weight of 287.96 g/mol. Its IUPAC name is 2,3,4,6-tetrachloro-5-ethoxybenzaldehyde.

Molecular Properties

Compound Name2,3,4,6-tetrachloro-5-ethoxybenzaldehyde
PubChem CID131857885
Molecular FormulaC9H6Cl4O2
Molecular Weight287.96 g/mol
Exact Mass285.91
IUPAC Name2,3,4,6-tetrachloro-5-ethoxybenzaldehyde
SMILESCCOc1c(Cl)c(Cl)c(Cl)c(C=O)c1Cl
InChIInChI=1S/C9H6Cl4O2/c1-2-15-9-6(11)4(3-14)5(10)7(12)8(9)13/h3H,2H2,1H3
InChIKeyMTPPCFSYJCESRN-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.96
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2,3,4,6-tetrachloro-5-ethoxybenzaldehyde?
The IUPAC name of 2,3,4,6-tetrachloro-5-ethoxybenzaldehyde (CID 131857885) is 2,3,4,6-tetrachloro-5-ethoxybenzaldehyde.
What is the SMILES notation for 2,3,4,6-tetrachloro-5-ethoxybenzaldehyde?
The canonical SMILES for 2,3,4,6-tetrachloro-5-ethoxybenzaldehyde is CCOc1c(Cl)c(Cl)c(Cl)c(C=O)c1Cl.
What is the InChIKey of 2,3,4,6-tetrachloro-5-ethoxybenzaldehyde?
The InChIKey is MTPPCFSYJCESRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl4O2/c1-2-15-9-6(11)4(3-14)5(10)7(12)8(9)13/h3H,2H2,1H3.
What are the key properties of 2,3,4,6-tetrachloro-5-ethoxybenzaldehyde?
2,3,4,6-tetrachloro-5-ethoxybenzaldehyde has a molecular weight of 287.96 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetrachloro-5-ethoxybenzaldehyde is sourced from PubChem (CID 131857885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).