1,2,3-trichlorobenzene

C6H3Cl3 — CID 6895

IUPAC1,2,3-trichlorobenzene
SMILESClc1cccc(Cl)c1Cl
InChIInChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H
InChIKeyRELMFMZEBKVZJC-UHFFFAOYSA-N
MW181.45 g/mol
LogP3.65
Rot. Bonds

About 1,2,3-trichlorobenzene

1,2,3-trichlorobenzene (PubChem CID 6895) has the molecular formula C6H3Cl3 and a molecular weight of 181.45 g/mol. Its IUPAC name is 1,2,3-trichlorobenzene.

Molecular Properties

Compound Name1,2,3-trichlorobenzene
PubChem CID6895
Molecular FormulaC6H3Cl3
Molecular Weight181.45 g/mol
Exact Mass179.93
IUPAC Name1,2,3-trichlorobenzene
SMILESClc1cccc(Cl)c1Cl
InChIInChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H
InChIKeyRELMFMZEBKVZJC-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-trichlorobenzene?
The IUPAC name of 1,2,3-trichlorobenzene (CID 6895) is 1,2,3-trichlorobenzene.
What is the SMILES notation for 1,2,3-trichlorobenzene?
The canonical SMILES for 1,2,3-trichlorobenzene is Clc1cccc(Cl)c1Cl.
What is the InChIKey of 1,2,3-trichlorobenzene?
The InChIKey is RELMFMZEBKVZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H.
What are the key properties of 1,2,3-trichlorobenzene?
1,2,3-trichlorobenzene has a molecular weight of 181.45 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichlorobenzene is sourced from PubChem (CID 6895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).