1-(2,3,4-trichlorophenyl)ethanone

C8H5Cl3O — CID 26132

IUPAC1-(2,3,4-trichlorophenyl)ethanone
SMILESCC(=O)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H5Cl3O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H3
InChIKeyBXJZZJYNVIDEKG-UHFFFAOYSA-N
MW223.49 g/mol
LogP3.85
Rot. Bonds1

About 1-(2,3,4-trichlorophenyl)ethanone

1-(2,3,4-trichlorophenyl)ethanone (PubChem CID 26132) has the molecular formula C8H5Cl3O and a molecular weight of 223.49 g/mol. Its IUPAC name is 1-(2,3,4-trichlorophenyl)ethanone.

Molecular Properties

Compound Name1-(2,3,4-trichlorophenyl)ethanone
PubChem CID26132
Molecular FormulaC8H5Cl3O
Molecular Weight223.49 g/mol
Exact Mass221.94
IUPAC Name1-(2,3,4-trichlorophenyl)ethanone
SMILESCC(=O)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H5Cl3O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H3
InChIKeyBXJZZJYNVIDEKG-UHFFFAOYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(2,3,4-trichlorophenyl)ethanone?
The IUPAC name of 1-(2,3,4-trichlorophenyl)ethanone (CID 26132) is 1-(2,3,4-trichlorophenyl)ethanone.
What is the SMILES notation for 1-(2,3,4-trichlorophenyl)ethanone?
The canonical SMILES for 1-(2,3,4-trichlorophenyl)ethanone is CC(=O)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 1-(2,3,4-trichlorophenyl)ethanone?
The InChIKey is BXJZZJYNVIDEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H3.
What are the key properties of 1-(2,3,4-trichlorophenyl)ethanone?
1-(2,3,4-trichlorophenyl)ethanone has a molecular weight of 223.49 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trichlorophenyl)ethanone is sourced from PubChem (CID 26132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).