2-bromo-4-(chloromethyl)-1-iodobenzene

C7H5BrClI — CID 19261558

IUPAC2-bromo-4-(chloromethyl)-1-iodobenzene
SMILESClCc1ccc(I)c(Br)c1
InChIInChI=1S/C7H5BrClI/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,4H2
InChIKeyYYHHZOKAOOSRNM-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.79
Rot. Bonds1

About 2-bromo-4-(chloromethyl)-1-iodobenzene

2-bromo-4-(chloromethyl)-1-iodobenzene (PubChem CID 19261558) has the molecular formula C7H5BrClI and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-bromo-4-(chloromethyl)-1-iodobenzene.

Molecular Properties

Compound Name2-bromo-4-(chloromethyl)-1-iodobenzene
PubChem CID19261558
Molecular FormulaC7H5BrClI
Molecular Weight331.38 g/mol
Exact Mass329.83
IUPAC Name2-bromo-4-(chloromethyl)-1-iodobenzene
SMILESClCc1ccc(I)c(Br)c1
InChIInChI=1S/C7H5BrClI/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,4H2
InChIKeyYYHHZOKAOOSRNM-UHFFFAOYSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(chloromethyl)-1-iodobenzene?
The IUPAC name of 2-bromo-4-(chloromethyl)-1-iodobenzene (CID 19261558) is 2-bromo-4-(chloromethyl)-1-iodobenzene.
What is the SMILES notation for 2-bromo-4-(chloromethyl)-1-iodobenzene?
The canonical SMILES for 2-bromo-4-(chloromethyl)-1-iodobenzene is ClCc1ccc(I)c(Br)c1.
What is the InChIKey of 2-bromo-4-(chloromethyl)-1-iodobenzene?
The InChIKey is YYHHZOKAOOSRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClI/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,4H2.
What are the key properties of 2-bromo-4-(chloromethyl)-1-iodobenzene?
2-bromo-4-(chloromethyl)-1-iodobenzene has a molecular weight of 331.38 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(chloromethyl)-1-iodobenzene is sourced from PubChem (CID 19261558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).