ethyl 2,3,5-trichlorobenzoate

C9H7Cl3O2 — CID 79021496

IUPACethyl 2,3,5-trichlorobenzoate
SMILESCCOC(=O)c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C9H7Cl3O2/c1-2-14-9(13)6-3-5(10)4-7(11)8(6)12/h3-4H,2H2,1H3
InChIKeyBJQAJRQONPXZFM-UHFFFAOYSA-N
MW253.51 g/mol
LogP3.82
Rot. Bonds2

About ethyl 2,3,5-trichlorobenzoate

ethyl 2,3,5-trichlorobenzoate (PubChem CID 79021496) has the molecular formula C9H7Cl3O2 and a molecular weight of 253.51 g/mol. Its IUPAC name is ethyl 2,3,5-trichlorobenzoate.

Molecular Properties

Compound Nameethyl 2,3,5-trichlorobenzoate
PubChem CID79021496
Molecular FormulaC9H7Cl3O2
Molecular Weight253.51 g/mol
Exact Mass251.95
IUPAC Nameethyl 2,3,5-trichlorobenzoate
SMILESCCOC(=O)c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C9H7Cl3O2/c1-2-14-9(13)6-3-5(10)4-7(11)8(6)12/h3-4H,2H2,1H3
InChIKeyBJQAJRQONPXZFM-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_1', 'substructure': 'N/A'}

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Related Compounds

Dacthal
CID 2943
2,3,6-Trichlorobenzoic acid
CID 5759
Methyl 2,5-dichlorobenzoate
CID 17947
Methyl 2-chlorobenzoate
CID 11895
2,4,5-Trichlorobenzoic acid
CID 5786
2,3,5-Trichlorobenzoic acid
CID 66121
Methyl 3-chlorobenzoate
CID 17946
2,3,5,6-Tetrachlorobenzoic acid
CID 5762
Methyl 3,5-dichlorobenzoate
CID 76192
Benzoic acid, 2,4-dichloro-, ethyl ester
CID 42026
Ethyl 3-chlorobenzoate
CID 70785
Ethyl 2-chlorobenzoate
CID 81783

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,5-trichlorobenzoate?
The IUPAC name of ethyl 2,3,5-trichlorobenzoate (CID 79021496) is ethyl 2,3,5-trichlorobenzoate.
What is the SMILES notation for ethyl 2,3,5-trichlorobenzoate?
The canonical SMILES for ethyl 2,3,5-trichlorobenzoate is CCOC(=O)c1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of ethyl 2,3,5-trichlorobenzoate?
The InChIKey is BJQAJRQONPXZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3O2/c1-2-14-9(13)6-3-5(10)4-7(11)8(6)12/h3-4H,2H2,1H3.
What are the key properties of ethyl 2,3,5-trichlorobenzoate?
ethyl 2,3,5-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 2,3,5-trichlorobenzoate is sourced from PubChem (CID 79021496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).