(2,3,4-tribromophenyl) acetate

C8H5Br3O2 — CID 53424199

IUPAC(2,3,4-tribromophenyl) acetate
SMILESCC(=O)Oc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C8H5Br3O2/c1-4(12)13-6-3-2-5(9)7(10)8(6)11/h2-3H,1H3
InChIKeyJRXJIQBZGPPYQY-UHFFFAOYSA-N
MW372.84 g/mol
LogP3.90
Rot. Bonds1

About (2,3,4-tribromophenyl) acetate

(2,3,4-tribromophenyl) acetate (PubChem CID 53424199) has the molecular formula C8H5Br3O2 and a molecular weight of 372.84 g/mol. Its IUPAC name is (2,3,4-tribromophenyl) acetate.

Molecular Properties

Compound Name(2,3,4-tribromophenyl) acetate
PubChem CID53424199
Molecular FormulaC8H5Br3O2
Molecular Weight372.84 g/mol
Exact Mass369.78
IUPAC Name(2,3,4-tribromophenyl) acetate
SMILESCC(=O)Oc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C8H5Br3O2/c1-4(12)13-6-3-2-5(9)7(10)8(6)11/h2-3H,1H3
InChIKeyJRXJIQBZGPPYQY-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.84
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,4-tribromophenyl) acetate?
The IUPAC name of (2,3,4-tribromophenyl) acetate (CID 53424199) is (2,3,4-tribromophenyl) acetate.
What is the SMILES notation for (2,3,4-tribromophenyl) acetate?
The canonical SMILES for (2,3,4-tribromophenyl) acetate is CC(=O)Oc1ccc(Br)c(Br)c1Br.
What is the InChIKey of (2,3,4-tribromophenyl) acetate?
The InChIKey is JRXJIQBZGPPYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br3O2/c1-4(12)13-6-3-2-5(9)7(10)8(6)11/h2-3H,1H3.
What are the key properties of (2,3,4-tribromophenyl) acetate?
(2,3,4-tribromophenyl) acetate has a molecular weight of 372.84 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-tribromophenyl) acetate is sourced from PubChem (CID 53424199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).