Benzodioxaborole

C6H4BO2 — CID 22242393

IUPAC—
SMILES[B]1OOc2ccccc21
InChIInChI=1S/C6H4BO2/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
InChIKeyFAIKJQPOOMVQDT-UHFFFAOYSA-N
MW118.91 g/mol
LogP0.26
Rot. Bonds

About Benzodioxaborole

Benzodioxaborole (PubChem CID 22242393) has the molecular formula C6H4BO2 and a molecular weight of 118.91 g/mol.

Molecular Properties

Compound NameBenzodioxaborole
PubChem CID22242393
Molecular FormulaC6H4BO2
Molecular Weight118.91 g/mol
Exact Mass119.03
IUPAC Name—
SMILES[B]1OOc2ccccc21
InChIInChI=1S/C6H4BO2/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
InChIKeyFAIKJQPOOMVQDT-UHFFFAOYSA-N
XLogP0.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.91
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phenolate Sodium
CID 4445035
Hydron phenoxide
CID 20488062
(3-hydroxyphenyl)boronic Acid
CID 2734359
4-Hydroxyphenylboronic acid
CID 2734360
(2-Hydroxyphenyl)boronic acid
CID 2773454
Potassium phenoxide
CID 23670670
Catecholborane
CID 67506
Phenoxyarsonous acid
CID 44395086
o-Phenylene antimonate(III)
CID 16682742
2-Phenyl-1,3,2-benzodioxaborole
CID 96121
1,3,2Lambda6-benzodioxathiole-2,2-dione
CID 3777667
Lithium phenoxide
CID 11815295

Frequently Asked Questions

What is the IUPAC name of Benzodioxaborole?
The IUPAC name of Benzodioxaborole (CID 22242393) is not available.
What is the SMILES notation for Benzodioxaborole?
The canonical SMILES for Benzodioxaborole is [B]1OOc2ccccc21.
What is the InChIKey of Benzodioxaborole?
The InChIKey is FAIKJQPOOMVQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BO2/c1-2-4-6-5(3-1)7-9-8-6/h1-4H.
What are the key properties of Benzodioxaborole?
Benzodioxaborole has a molecular weight of 118.91 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Benzodioxaborole is sourced from PubChem (CID 22242393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).