2,2-dibromo-2-phenoxyacetic acid

C8H6Br2O3 — CID 154192322

IUPAC2,2-dibromo-2-phenoxyacetic acid
SMILESO=C(O)C(Br)(Br)Oc1ccccc1
InChIInChI=1S/C8H6Br2O3/c9-8(10,7(11)12)13-6-4-2-1-3-5-6/h1-5H,(H,11,12)
InChIKeyWNJKXMUHDDZIBQ-UHFFFAOYSA-N
MW309.94 g/mol
LogP2.59
Rot. Bonds3

About 2,2-dibromo-2-phenoxyacetic acid

2,2-dibromo-2-phenoxyacetic acid (PubChem CID 154192322) has the molecular formula C8H6Br2O3 and a molecular weight of 309.94 g/mol. Its IUPAC name is 2,2-dibromo-2-phenoxyacetic acid.

Molecular Properties

Compound Name2,2-dibromo-2-phenoxyacetic acid
PubChem CID154192322
Molecular FormulaC8H6Br2O3
Molecular Weight309.94 g/mol
Exact Mass307.87
IUPAC Name2,2-dibromo-2-phenoxyacetic acid
SMILESO=C(O)C(Br)(Br)Oc1ccccc1
InChIInChI=1S/C8H6Br2O3/c9-8(10,7(11)12)13-6-4-2-1-3-5-6/h1-5H,(H,11,12)
InChIKeyWNJKXMUHDDZIBQ-UHFFFAOYSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.94
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,2-dibromo-2-phenoxyacetic acid?
The IUPAC name of 2,2-dibromo-2-phenoxyacetic acid (CID 154192322) is 2,2-dibromo-2-phenoxyacetic acid.
What is the SMILES notation for 2,2-dibromo-2-phenoxyacetic acid?
The canonical SMILES for 2,2-dibromo-2-phenoxyacetic acid is O=C(O)C(Br)(Br)Oc1ccccc1.
What is the InChIKey of 2,2-dibromo-2-phenoxyacetic acid?
The InChIKey is WNJKXMUHDDZIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2O3/c9-8(10,7(11)12)13-6-4-2-1-3-5-6/h1-5H,(H,11,12).
What are the key properties of 2,2-dibromo-2-phenoxyacetic acid?
2,2-dibromo-2-phenoxyacetic acid has a molecular weight of 309.94 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-2-phenoxyacetic acid is sourced from PubChem (CID 154192322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).