1,2,5-trichloro-3-ethylbenzene

C8H7Cl3 — CID 70861390

IUPAC1,2,5-trichloro-3-ethylbenzene
SMILESCCc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C8H7Cl3/c1-2-5-3-6(9)4-7(10)8(5)11/h3-4H,2H2,1H3
InChIKeyAQGIROJSICKPSJ-UHFFFAOYSA-N
MW209.50 g/mol
LogP4.21
Rot. Bonds1

About 1,2,5-trichloro-3-ethylbenzene

1,2,5-trichloro-3-ethylbenzene (PubChem CID 70861390) has the molecular formula C8H7Cl3 and a molecular weight of 209.50 g/mol. Its IUPAC name is 1,2,5-trichloro-3-ethylbenzene.

Molecular Properties

Compound Name1,2,5-trichloro-3-ethylbenzene
PubChem CID70861390
Molecular FormulaC8H7Cl3
Molecular Weight209.50 g/mol
Exact Mass207.96
IUPAC Name1,2,5-trichloro-3-ethylbenzene
SMILESCCc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C8H7Cl3/c1-2-5-3-6(9)4-7(10)8(5)11/h3-4H,2H2,1H3
InChIKeyAQGIROJSICKPSJ-UHFFFAOYSA-N
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,5-trichloro-3-ethylbenzene?
The IUPAC name of 1,2,5-trichloro-3-ethylbenzene (CID 70861390) is 1,2,5-trichloro-3-ethylbenzene.
What is the SMILES notation for 1,2,5-trichloro-3-ethylbenzene?
The canonical SMILES for 1,2,5-trichloro-3-ethylbenzene is CCc1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 1,2,5-trichloro-3-ethylbenzene?
The InChIKey is AQGIROJSICKPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3/c1-2-5-3-6(9)4-7(10)8(5)11/h3-4H,2H2,1H3.
What are the key properties of 1,2,5-trichloro-3-ethylbenzene?
1,2,5-trichloro-3-ethylbenzene has a molecular weight of 209.50 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trichloro-3-ethylbenzene is sourced from PubChem (CID 70861390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).