boric acid;phenoxybenzene

C12H13BO4 — CID 66799508

IUPACboric acid;phenoxybenzene
SMILESOB(O)O.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.BH3O3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3)4/h1-10H;2-4H
InChIKeyRGQNERCTKUEFLR-UHFFFAOYSA-N
MW232.04 g/mol
LogP1.43
Rot. Bonds2

About boric acid;phenoxybenzene

boric acid;phenoxybenzene (PubChem CID 66799508) has the molecular formula C12H13BO4 and a molecular weight of 232.04 g/mol. Its IUPAC name is boric acid;phenoxybenzene.

Molecular Properties

Compound Nameboric acid;phenoxybenzene
PubChem CID66799508
Molecular FormulaC12H13BO4
Molecular Weight232.04 g/mol
Exact Mass232.09
IUPAC Nameboric acid;phenoxybenzene
SMILESOB(O)O.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.BH3O3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3)4/h1-10H;2-4H
InChIKeyRGQNERCTKUEFLR-UHFFFAOYSA-N
XLogP1.43
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.04
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium phenoxybenzene
CID 19858586
iron;phenoxybenzene
CID 174434720
CID 159259752
CID 159259752
potassium;hydride;phenoxybenzene
CID 173391576
oxophosphanium;phenoxybenzene
CID 161329594
hydroxy(oxo)phosphanium;phenoxybenzene
CID 162014005
phenoxybenzene;propane-2,2-diol
CID 174556232
1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene
CID 167430627
(5-phenoxypyrimidin-2-yl)boronic acid
CID 127263203
ethane-1,2-diol;methanol;phenoxybenzene
CID 174609290
azane;phenoxybenzene;sulfuric acid
CID 66973780
(4-methylphenyl)-(4-phenoxyphenyl)borinic acid
CID 140548117

Frequently Asked Questions

What is the IUPAC name of boric acid;phenoxybenzene?
The IUPAC name of boric acid;phenoxybenzene (CID 66799508) is boric acid;phenoxybenzene.
What is the SMILES notation for boric acid;phenoxybenzene?
The canonical SMILES for boric acid;phenoxybenzene is OB(O)O.c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of boric acid;phenoxybenzene?
The InChIKey is RGQNERCTKUEFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O.BH3O3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3)4/h1-10H;2-4H.
What are the key properties of boric acid;phenoxybenzene?
boric acid;phenoxybenzene has a molecular weight of 232.04 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;phenoxybenzene is sourced from PubChem (CID 66799508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).