ethyl 3,4,5-trichlorobenzoate

C9H7Cl3O2 — CID 14692896

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

About ethyl 3,4,5-trichlorobenzoate

ethyl 3,4,5-trichlorobenzoate (PubChem CID 14692896) has the molecular formula C9H7Cl3O2 and a molecular weight of 253.51 g/mol. Its IUPAC name is ethyl 3,4,5-trichlorobenzoate.

Molecular Properties

Compound Nameethyl 3,4,5-trichlorobenzoate
PubChem CID14692896
Molecular FormulaC9H7Cl3O2
Molecular Weight253.51 g/mol
Exact Mass251.95
IUPAC Nameethyl 3,4,5-trichlorobenzoate
SMILESCCOC(=O)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C9H7Cl3O2/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4H,2H2,1H3
InChIKeyADSPWCLKYZTTFP-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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Related Compounds

3,5-dichloro-4-ethoxycarbonylbenzoic acid
CID 71062898
2-(2,6-dichloro-4-ethoxycarbonylphenyl)sulfonylacetic acid
CID 54239701
ethyl 4-acetyl-3-chlorobenzoate
CID 163253641
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 3,5-dichloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 2797906
ethyl 3-chloro-4-propanoylbenzoate
CID 134642129
ethyl 3-bromo-4-chloro-5-fluorobenzoate
CID 50997980
ethyl 3-chloro-4-cyano-5-methoxybenzoate
CID 134651004
ethyl 3-chloro-4-iodo-5-nitrobenzoate
CID 103222522
ethyl 4-chloro-9H-carbazole-2-carboxylate
CID 59626415
butyl 3-amino-4,5-dichlorobenzoate
CID 56828506
ethyl 4-chloro-3-ethylsulfanylbenzoate
CID 91876324

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4,5-trichlorobenzoate?
The IUPAC name of ethyl 3,4,5-trichlorobenzoate (CID 14692896) is ethyl 3,4,5-trichlorobenzoate.
What is the SMILES notation for ethyl 3,4,5-trichlorobenzoate?
The canonical SMILES for ethyl 3,4,5-trichlorobenzoate is CCOC(=O)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of ethyl 3,4,5-trichlorobenzoate?
The InChIKey is ADSPWCLKYZTTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3O2/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4H,2H2,1H3.
What are the key properties of ethyl 3,4,5-trichlorobenzoate?
ethyl 3,4,5-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 3,4,5-trichlorobenzoate is sourced from PubChem (CID 14692896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).