1,2,4-trichloro-5-phenylbenzene

C12H7Cl3 — CID 27514

IUPAC1,2,4-trichloro-5-phenylbenzene
SMILESClc1cc(Cl)c(-c2ccccc2)cc1Cl
InChIInChI=1S/C12H7Cl3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7H
InChIKeyVGVIKVCCUATMNG-UHFFFAOYSA-N
MW257.55 g/mol
LogP5.31
Rot. Bonds1

About 1,2,4-trichloro-5-phenylbenzene

1,2,4-trichloro-5-phenylbenzene (PubChem CID 27514) has the molecular formula C12H7Cl3 and a molecular weight of 257.55 g/mol. Its IUPAC name is 1,2,4-trichloro-5-phenylbenzene.

Molecular Properties

Compound Name1,2,4-trichloro-5-phenylbenzene
PubChem CID27514
Molecular FormulaC12H7Cl3
Molecular Weight257.55 g/mol
Exact Mass255.96
IUPAC Name1,2,4-trichloro-5-phenylbenzene
SMILESClc1cc(Cl)c(-c2ccccc2)cc1Cl
InChIInChI=1S/C12H7Cl3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7H
InChIKeyVGVIKVCCUATMNG-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.55
LogP ≤ 55.31
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 1,2,4-trichloro-5-phenylbenzene?
The IUPAC name of 1,2,4-trichloro-5-phenylbenzene (CID 27514) is 1,2,4-trichloro-5-phenylbenzene.
What is the SMILES notation for 1,2,4-trichloro-5-phenylbenzene?
The canonical SMILES for 1,2,4-trichloro-5-phenylbenzene is Clc1cc(Cl)c(-c2ccccc2)cc1Cl.
What is the InChIKey of 1,2,4-trichloro-5-phenylbenzene?
The InChIKey is VGVIKVCCUATMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 1,2,4-trichloro-5-phenylbenzene?
1,2,4-trichloro-5-phenylbenzene has a molecular weight of 257.55 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-5-phenylbenzene is sourced from PubChem (CID 27514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).