1,1,2-tribromoethylbenzene

C8H7Br3 — CID 21124765

IUPAC1,1,2-tribromoethylbenzene
SMILESBrCC(Br)(Br)c1ccccc1
InChIInChI=1S/C8H7Br3/c9-6-8(10,11)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyHCWPSDYNAGFUND-UHFFFAOYSA-N
MW342.86 g/mol
LogP4.02
Rot. Bonds2

About 1,1,2-tribromoethylbenzene

1,1,2-tribromoethylbenzene (PubChem CID 21124765) has the molecular formula C8H7Br3 and a molecular weight of 342.86 g/mol. Its IUPAC name is 1,1,2-tribromoethylbenzene.

Molecular Properties

Compound Name1,1,2-tribromoethylbenzene
PubChem CID21124765
Molecular FormulaC8H7Br3
Molecular Weight342.86 g/mol
Exact Mass339.81
IUPAC Name1,1,2-tribromoethylbenzene
SMILESBrCC(Br)(Br)c1ccccc1
InChIInChI=1S/C8H7Br3/c9-6-8(10,11)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyHCWPSDYNAGFUND-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.86
LogP ≤ 54.02
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 1,1,2-tribromoethylbenzene?
The IUPAC name of 1,1,2-tribromoethylbenzene (CID 21124765) is 1,1,2-tribromoethylbenzene.
What is the SMILES notation for 1,1,2-tribromoethylbenzene?
The canonical SMILES for 1,1,2-tribromoethylbenzene is BrCC(Br)(Br)c1ccccc1.
What is the InChIKey of 1,1,2-tribromoethylbenzene?
The InChIKey is HCWPSDYNAGFUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br3/c9-6-8(10,11)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 1,1,2-tribromoethylbenzene?
1,1,2-tribromoethylbenzene has a molecular weight of 342.86 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-tribromoethylbenzene is sourced from PubChem (CID 21124765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).