1,4-bis(trichloromethyl)benzene

C8H4Cl6 — CID 6233

IUPAC1,4-bis(trichloromethyl)benzene
SMILESClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C8H4Cl6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H
InChIKeyOTEKOJQFKOIXMU-UHFFFAOYSA-N
MW312.84 g/mol
LogP5.34
Rot. Bonds

About 1,4-bis(trichloromethyl)benzene

1,4-bis(trichloromethyl)benzene (PubChem CID 6233) has the molecular formula C8H4Cl6 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1,4-bis(trichloromethyl)benzene.

Molecular Properties

Compound Name1,4-bis(trichloromethyl)benzene
PubChem CID6233
Molecular FormulaC8H4Cl6
Molecular Weight312.84 g/mol
Exact Mass309.84
IUPAC Name1,4-bis(trichloromethyl)benzene
SMILESClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C8H4Cl6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H
InChIKeyOTEKOJQFKOIXMU-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.84
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(trichloromethyl)benzene?
The IUPAC name of 1,4-bis(trichloromethyl)benzene (CID 6233) is 1,4-bis(trichloromethyl)benzene.
What is the SMILES notation for 1,4-bis(trichloromethyl)benzene?
The canonical SMILES for 1,4-bis(trichloromethyl)benzene is ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 1,4-bis(trichloromethyl)benzene?
The InChIKey is OTEKOJQFKOIXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H.
What are the key properties of 1,4-bis(trichloromethyl)benzene?
1,4-bis(trichloromethyl)benzene has a molecular weight of 312.84 g/mol, XLogP of 5.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(trichloromethyl)benzene is sourced from PubChem (CID 6233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).