ethyl 2,3,4-trichlorobenzoate

C9H7Cl3O2 — CID 82550972

IUPACethyl 2,3,4-trichlorobenzoate
SMILESCCOC(=O)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H7Cl3O2/c1-2-14-9(13)5-3-4-6(10)8(12)7(5)11/h3-4H,2H2,1H3
InChIKeyNXNCZXVERAUAKD-UHFFFAOYSA-N
MW253.51 g/mol
LogP3.82
Rot. Bonds2

About ethyl 2,3,4-trichlorobenzoate

ethyl 2,3,4-trichlorobenzoate (PubChem CID 82550972) has the molecular formula C9H7Cl3O2 and a molecular weight of 253.51 g/mol. Its IUPAC name is ethyl 2,3,4-trichlorobenzoate.

Molecular Properties

Compound Nameethyl 2,3,4-trichlorobenzoate
PubChem CID82550972
Molecular FormulaC9H7Cl3O2
Molecular Weight253.51 g/mol
Exact Mass251.95
IUPAC Nameethyl 2,3,4-trichlorobenzoate
SMILESCCOC(=O)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H7Cl3O2/c1-2-14-9(13)5-3-4-6(10)8(12)7(5)11/h3-4H,2H2,1H3
InChIKeyNXNCZXVERAUAKD-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.51
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4-trichlorobenzoate?
The IUPAC name of ethyl 2,3,4-trichlorobenzoate (CID 82550972) is ethyl 2,3,4-trichlorobenzoate.
What is the SMILES notation for ethyl 2,3,4-trichlorobenzoate?
The canonical SMILES for ethyl 2,3,4-trichlorobenzoate is CCOC(=O)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of ethyl 2,3,4-trichlorobenzoate?
The InChIKey is NXNCZXVERAUAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3O2/c1-2-14-9(13)5-3-4-6(10)8(12)7(5)11/h3-4H,2H2,1H3.
What are the key properties of ethyl 2,3,4-trichlorobenzoate?
ethyl 2,3,4-trichlorobenzoate has a molecular weight of 253.51 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4-trichlorobenzoate is sourced from PubChem (CID 82550972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).