ethyl 2,4,6-trichlorobenzoate

C9H7Cl3O2 — CID 91733956

IUPACethyl 2,4,6-trichlorobenzoate
SMILESCCOC(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C9H7Cl3O2/c1-2-14-9(13)8-6(11)3-5(10)4-7(8)12/h3-4H,2H2,1H3
InChIKeyRUTZFTVBPCFIIQ-UHFFFAOYSA-N
MW253.51 g/mol
LogP3.82
Rot. Bonds2

About ethyl 2,4,6-trichlorobenzoate

ethyl 2,4,6-trichlorobenzoate (PubChem CID 91733956) has the molecular formula C9H7Cl3O2 and a molecular weight of 253.51 g/mol. Its IUPAC name is ethyl 2,4,6-trichlorobenzoate.

Molecular Properties

Compound Nameethyl 2,4,6-trichlorobenzoate
PubChem CID91733956
Molecular FormulaC9H7Cl3O2
Molecular Weight253.51 g/mol
Exact Mass251.95
IUPAC Nameethyl 2,4,6-trichlorobenzoate
SMILESCCOC(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C9H7Cl3O2/c1-2-14-9(13)8-6(11)3-5(10)4-7(8)12/h3-4H,2H2,1H3
InChIKeyRUTZFTVBPCFIIQ-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

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Related Compounds

ethyl 2-bromo-4,6-dichlorobenzoate
CID 165358373
ethyl 2-(bromomethyl)-4,6-dichlorobenzoate
CID 171013140
ethyl 2,6-dichloro-4-iodobenzoate
CID 51341876
ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
3,5-dichloro-4-ethoxycarbonylbenzoic acid
CID 71062898
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
ethyl 2,6-dibromo-4-chlorobenzoate
CID 171033804
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
ethyl 3,5-dichloro-2-iodobenzoate
CID 75361260
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,6-trichlorobenzoate?
The IUPAC name of ethyl 2,4,6-trichlorobenzoate (CID 91733956) is ethyl 2,4,6-trichlorobenzoate.
What is the SMILES notation for ethyl 2,4,6-trichlorobenzoate?
The canonical SMILES for ethyl 2,4,6-trichlorobenzoate is CCOC(=O)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of ethyl 2,4,6-trichlorobenzoate?
The InChIKey is RUTZFTVBPCFIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3O2/c1-2-14-9(13)8-6(11)3-5(10)4-7(8)12/h3-4H,2H2,1H3.
What are the key properties of ethyl 2,4,6-trichlorobenzoate?
ethyl 2,4,6-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 2,4,6-trichlorobenzoate is sourced from PubChem (CID 91733956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).