1,2,3-tribromo-4-phenoxybenzene

C12H7Br3O — CID 12073148

IUPAC1,2,3-tribromo-4-phenoxybenzene
SMILESBrc1ccc(Oc2ccccc2)c(Br)c1Br
InChIInChI=1S/C12H7Br3O/c13-9-6-7-10(12(15)11(9)14)16-8-4-2-1-3-5-8/h1-7H
InChIKeyRXWRVYYPLRPDOS-UHFFFAOYSA-N
MW406.90 g/mol
LogP5.77
Rot. Bonds2

About 1,2,3-tribromo-4-phenoxybenzene

1,2,3-tribromo-4-phenoxybenzene (PubChem CID 12073148) has the molecular formula C12H7Br3O and a molecular weight of 406.90 g/mol. Its IUPAC name is 1,2,3-tribromo-4-phenoxybenzene.

Molecular Properties

Compound Name1,2,3-tribromo-4-phenoxybenzene
PubChem CID12073148
Molecular FormulaC12H7Br3O
Molecular Weight406.90 g/mol
Exact Mass403.80
IUPAC Name1,2,3-tribromo-4-phenoxybenzene
SMILESBrc1ccc(Oc2ccccc2)c(Br)c1Br
InChIInChI=1S/C12H7Br3O/c13-9-6-7-10(12(15)11(9)14)16-8-4-2-1-3-5-8/h1-7H
InChIKeyRXWRVYYPLRPDOS-UHFFFAOYSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.90
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1,2,3-tribromo-4-phenoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tribromo-4-phenoxybenzene?
The IUPAC name of 1,2,3-tribromo-4-phenoxybenzene (CID 12073148) is 1,2,3-tribromo-4-phenoxybenzene.
What is the SMILES notation for 1,2,3-tribromo-4-phenoxybenzene?
The canonical SMILES for 1,2,3-tribromo-4-phenoxybenzene is Brc1ccc(Oc2ccccc2)c(Br)c1Br.
What is the InChIKey of 1,2,3-tribromo-4-phenoxybenzene?
The InChIKey is RXWRVYYPLRPDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br3O/c13-9-6-7-10(12(15)11(9)14)16-8-4-2-1-3-5-8/h1-7H.
What are the key properties of 1,2,3-tribromo-4-phenoxybenzene?
1,2,3-tribromo-4-phenoxybenzene has a molecular weight of 406.90 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tribromo-4-phenoxybenzene is sourced from PubChem (CID 12073148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).