2,4,6-tris(bromomethyl)phenol

C9H9Br3O — CID 155202346

IUPAC2,4,6-tris(bromomethyl)phenol
SMILESOc1c(CBr)cc(CBr)cc1CBr
InChIInChI=1S/C9H9Br3O/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,13H,3-5H2
InChIKeyPQBTVMZOKYUXIM-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.08
Rot. Bonds3

About 2,4,6-tris(bromomethyl)phenol

2,4,6-tris(bromomethyl)phenol (PubChem CID 155202346) has the molecular formula C9H9Br3O and a molecular weight of 372.88 g/mol. Its IUPAC name is 2,4,6-tris(bromomethyl)phenol.

Molecular Properties

Compound Name2,4,6-tris(bromomethyl)phenol
PubChem CID155202346
Molecular FormulaC9H9Br3O
Molecular Weight372.88 g/mol
Exact Mass369.82
IUPAC Name2,4,6-tris(bromomethyl)phenol
SMILESOc1c(CBr)cc(CBr)cc1CBr
InChIInChI=1S/C9H9Br3O/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,13H,3-5H2
InChIKeyPQBTVMZOKYUXIM-UHFFFAOYSA-N
XLogP4.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,4,6-tris(bromomethyl)phenol?
The IUPAC name of 2,4,6-tris(bromomethyl)phenol (CID 155202346) is 2,4,6-tris(bromomethyl)phenol.
What is the SMILES notation for 2,4,6-tris(bromomethyl)phenol?
The canonical SMILES for 2,4,6-tris(bromomethyl)phenol is Oc1c(CBr)cc(CBr)cc1CBr.
What is the InChIKey of 2,4,6-tris(bromomethyl)phenol?
The InChIKey is PQBTVMZOKYUXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br3O/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,13H,3-5H2.
What are the key properties of 2,4,6-tris(bromomethyl)phenol?
2,4,6-tris(bromomethyl)phenol has a molecular weight of 372.88 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(bromomethyl)phenol is sourced from PubChem (CID 155202346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).