(2,4,6-tribromophenyl) benzoate

C13H7Br3O2 — CID 13070430

IUPAC(2,4,6-tribromophenyl) benzoate
SMILESO=C(Oc1c(Br)cc(Br)cc1Br)c1ccccc1
InChIInChI=1S/C13H7Br3O2/c14-9-6-10(15)12(11(16)7-9)18-13(17)8-4-2-1-3-5-8/h1-7H
InChIKeyQWQBWQHOVLCGMO-UHFFFAOYSA-N
MW434.91 g/mol
LogP5.19
Rot. Bonds2

About (2,4,6-tribromophenyl) benzoate

(2,4,6-tribromophenyl) benzoate (PubChem CID 13070430) has the molecular formula C13H7Br3O2 and a molecular weight of 434.91 g/mol. Its IUPAC name is (2,4,6-tribromophenyl) benzoate.

Molecular Properties

Compound Name(2,4,6-tribromophenyl) benzoate
PubChem CID13070430
Molecular FormulaC13H7Br3O2
Molecular Weight434.91 g/mol
Exact Mass431.80
IUPAC Name(2,4,6-tribromophenyl) benzoate
SMILESO=C(Oc1c(Br)cc(Br)cc1Br)c1ccccc1
InChIInChI=1S/C13H7Br3O2/c14-9-6-10(15)12(11(16)7-9)18-13(17)8-4-2-1-3-5-8/h1-7H
InChIKeyQWQBWQHOVLCGMO-UHFFFAOYSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.91
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-tribromophenyl) 3,5-dibromobenzoate
CID 19911714
(2,6-dibromo-4-propan-2-ylphenyl) benzoate
CID 166101153
(2-bromo-4,6-dichlorophenyl) benzoate
CID 23010908
[2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate
CID 58805686
(2,4-dibromophenazin-1-yl) benzoate
CID 118196898
(2,4,6-tribromophenyl) naphthalene-1-carboxylate
CID 4586991
(2,4-dibromophenyl) 4-benzoylbenzoate
CID 2316078
(2,4-dibromo-6-formylphenyl) 3-methylbenzoate
CID 4766699
8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid
CID 162117011
1-phenyl-3-(2,4,6-tribromophenoxy)propan-1-one
CID 116692098
2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
CID 23252278
(2,3,4,5,6-pentachlorophenyl) benzoate
CID 5088256

Frequently Asked Questions

What is the IUPAC name of (2,4,6-tribromophenyl) benzoate?
The IUPAC name of (2,4,6-tribromophenyl) benzoate (CID 13070430) is (2,4,6-tribromophenyl) benzoate.
What is the SMILES notation for (2,4,6-tribromophenyl) benzoate?
The canonical SMILES for (2,4,6-tribromophenyl) benzoate is O=C(Oc1c(Br)cc(Br)cc1Br)c1ccccc1.
What is the InChIKey of (2,4,6-tribromophenyl) benzoate?
The InChIKey is QWQBWQHOVLCGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br3O2/c14-9-6-10(15)12(11(16)7-9)18-13(17)8-4-2-1-3-5-8/h1-7H.
What are the key properties of (2,4,6-tribromophenyl) benzoate?
(2,4,6-tribromophenyl) benzoate has a molecular weight of 434.91 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tribromophenyl) benzoate is sourced from PubChem (CID 13070430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).