(selenophen-2-yl)boronic acid

• ChemBase ID: 87880
• Molecular Formular: C4H5BO2Se
• Molecular Mass: 174.8523
• Monoisotopic Mass: 175.9547808
• SMILES: [se]1cccc1B(O)O
• Canonical SMILES: OB(c1ccc[se]1)O
• InChI: InChI=1S/C4H5BO2Se/c6-5(7)4-2-1-3-8-4/h1-3,6-7H
• InChIKey: DYEWXOXXBVEVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (selenophen-2-yl)boronic acid
• IUPAC Traditional name: selenophen-2-ylboronic acid
• Synonyms: Selenophene-2-boronic acid

Database IDs

• CAS Number: 35133-86-9
• MDL Number: MFCD01319053
• PubChem SID: 162074920
• PubChem CID: 2737260

CALCULATED PROPERTIES

• Acid pKa: 7.984538
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9967869
• LogD (pH = 7.4): 0.89816356
• Log P: 0.9982
• Molar Refractivity: 34.2283 cm^3
• Polarizability: 9.611639 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%