bromo methyl (2,3,4-tribromophenyl) borate

C7H5BBr4O3 — CID 175456800

IUPACbromo methyl (2,3,4-tribromophenyl) borate
SMILESCOB(OBr)Oc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C7H5BBr4O3/c1-13-8(15-12)14-5-3-2-4(9)6(10)7(5)11/h2-3H,1H3
InChIKeyMZNYOXJDLINUED-UHFFFAOYSA-N
MW467.54 g/mol
LogP4.31
Rot. Bonds4

About bromo methyl (2,3,4-tribromophenyl) borate

bromo methyl (2,3,4-tribromophenyl) borate (PubChem CID 175456800) has the molecular formula C7H5BBr4O3 and a molecular weight of 467.54 g/mol. Its IUPAC name is bromo methyl (2,3,4-tribromophenyl) borate.

Molecular Properties

Compound Namebromo methyl (2,3,4-tribromophenyl) borate
PubChem CID175456800
Molecular FormulaC7H5BBr4O3
Molecular Weight467.54 g/mol
Exact Mass463.71
IUPAC Namebromo methyl (2,3,4-tribromophenyl) borate
SMILESCOB(OBr)Oc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C7H5BBr4O3/c1-13-8(15-12)14-5-3-2-4(9)6(10)7(5)11/h2-3H,1H3
InChIKeyMZNYOXJDLINUED-UHFFFAOYSA-N
XLogP4.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromo methyl (2,3,4-tribromophenyl) borate?
The IUPAC name of bromo methyl (2,3,4-tribromophenyl) borate (CID 175456800) is bromo methyl (2,3,4-tribromophenyl) borate.
What is the SMILES notation for bromo methyl (2,3,4-tribromophenyl) borate?
The canonical SMILES for bromo methyl (2,3,4-tribromophenyl) borate is COB(OBr)Oc1ccc(Br)c(Br)c1Br.
What is the InChIKey of bromo methyl (2,3,4-tribromophenyl) borate?
The InChIKey is MZNYOXJDLINUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BBr4O3/c1-13-8(15-12)14-5-3-2-4(9)6(10)7(5)11/h2-3H,1H3.
What are the key properties of bromo methyl (2,3,4-tribromophenyl) borate?
bromo methyl (2,3,4-tribromophenyl) borate has a molecular weight of 467.54 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromo methyl (2,3,4-tribromophenyl) borate is sourced from PubChem (CID 175456800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).